# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b2ACu-o
_database_code_depnum_ccdc_archive 'CCDC 2178053'
loop_
_audit_author_name
_audit_author_address
'Berislav Peric'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2022-06-09 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H28 Cu F3 N4 O5 S +, C F3 O3 S -'
_chemical_formula_sum            'C25 H28 Cu F6 N4 O8 S2'
_chemical_formula_weight         754.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.54762(10)
_cell_length_b                   11.11838(14)
_cell_length_c                   34.2531(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3255.26(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7806
_cell_measurement_theta_min      4.1540
_cell_measurement_theta_max      75.7140

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_F_000             1540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.923
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.47868
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_reflns_number            10310
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         4.180
_diffrn_reflns_theta_max         75.738
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_point_group_measured_fraction_full 0.884
_reflns_number_total             5764
_reflns_number_gt                5628
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.550
_reflns_Friedel_fraction_max     0.698
_reflns_Friedel_fraction_full    0.751

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0721P)²+0.8446P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1952 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(19)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         5764
_refine_ls_number_parameters     428
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1118
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.39295(6) 0.32239(4) 0.09147(2) 0.04166(14) Uani 1 1 d . . . . .
O1W O 0.4015(4) 0.2126(3) 0.04511(8) 0.0563(6) Uani 1 1 d D . . . .
H1W H 0.480(4) 0.176(4) 0.0441(16) 0.065(14) Uiso 1 1 d D . . . .
H2W H 0.390(11) 0.250(9) 0.0249(18) 0.19(5) Uiso 1 1 d D . . . .
N1 N 0.1797(4) 0.2726(3) 0.10663(9) 0.0467(6) Uani 1 1 d . . . . .
C1 C 0.1107(5) 0.1671(4) 0.09816(13) 0.0597(9) Uani 1 1 d . . . . .
H1 H 0.160258 0.114304 0.081095 0.072 Uiso 1 1 calc R U . . .
C2 C -0.0302(6) 0.1352(5) 0.11395(17) 0.0747(13) Uani 1 1 d . . . . .
H2 H -0.075900 0.061732 0.107687 0.090 Uiso 1 1 calc R U . . .
C3 C -0.1034(6) 0.2127(5) 0.13912(17) 0.0792(13) Uani 1 1 d . . . . .
H3 H -0.198745 0.191869 0.150307 0.095 Uiso 1 1 calc R U . . .
C4 C -0.0351(5) 0.3218(5) 0.14778(16) 0.0701(11) Uani 1 1 d . . . . .
H4 H -0.084198 0.376119 0.164403 0.084 Uiso 1 1 calc R U . . .
C5 C 0.1077(5) 0.3485(3) 0.13121(11) 0.0499(7) Uani 1 1 d . . . . .
C6 C 0.1911(5) 0.4657(4) 0.13801(13) 0.0569(9) Uani 1 1 d . . . . .
H6A H 0.152330 0.525582 0.119834 0.068 Uiso 1 1 calc R U . . .
H6B H 0.169729 0.493784 0.164283 0.068 Uiso 1 1 calc R U . . .
N2 N 0.3633(4) 0.4511(2) 0.13272(9) 0.0451(6) Uani 1 1 d . . . . .
C7 C 0.4364(5) 0.5608(3) 0.11655(12) 0.0559(9) Uani 1 1 d . . . . .
H7A H 0.460515 0.616332 0.137539 0.067 Uiso 1 1 calc R U . . .
H7B H 0.364129 0.600111 0.098828 0.067 Uiso 1 1 calc R U . . .
C8 C 0.5841(5) 0.5281(3) 0.09509(11) 0.0528(8) Uani 1 1 d . . . . .
C9 C 0.7096(6) 0.6026(4) 0.09002(15) 0.0695(11) Uani 1 1 d . . . . .
H9 H 0.709968 0.678678 0.101295 0.083 Uiso 1 1 calc R U . . .
C10 C 0.8363(6) 0.5645(6) 0.06801(17) 0.0831(16) Uani 1 1 d . . . . .
H10 H 0.921515 0.615045 0.064048 0.100 Uiso 1 1 calc R U . . .
C11 C 0.8346(6) 0.4525(6) 0.05235(18) 0.0812(14) Uani 1 1 d . . . . .
H11 H 0.919117 0.425187 0.037733 0.097 Uiso 1 1 calc R U . . .
C12 C 0.7070(5) 0.3797(5) 0.05823(13) 0.0635(10) Uani 1 1 d . . . . .
H12 H 0.706572 0.302701 0.047635 0.076 Uiso 1 1 calc R U . . .
N3 N 0.5833(4) 0.4170(3) 0.07885(9) 0.0492(6) Uani 1 1 d . . . . .
C13 C 0.4447(5) 0.4176(3) 0.16944(11) 0.0529(8) Uani 1 1 d . . . . .
H13A H 0.423036 0.479077 0.188789 0.063 Uiso 1 1 calc R U . . .
H13B H 0.556431 0.418467 0.164558 0.063 Uiso 1 1 calc R U . . .
C14 C 0.4021(6) 0.2961(3) 0.18687(10) 0.0558(8) Uani 1 1 d . . . . .
H14A H 0.439600 0.293367 0.213577 0.067 Uiso 1 1 calc R U . . .
H14B H 0.288981 0.289253 0.187634 0.067 Uiso 1 1 calc R U . . .
C15 C 0.4670(4) 0.1892(3) 0.16519(10) 0.0492(7) Uani 1 1 d . . . . .
O1 O 0.5077(3) 0.1943(2) 0.13040(8) 0.0536(6) Uani 1 1 d . . . . .
N4 N 0.4830(6) 0.0884(3) 0.18552(12) 0.0664(10) Uani 1 1 d D . . . .
H4N H 0.432(8) 0.085(7) 0.2071(13) 0.10(2) Uiso 1 1 d D . . . .
C16 C 0.5352(7) -0.0243(4) 0.16773(17) 0.0736(13) Uani 1 1 d . . . . .
H16 H 0.621087 -0.006069 0.149741 0.088 Uiso 1 1 calc R U . . .
C17 C 0.4077(6) -0.0838(3) 0.14510(14) 0.0639(10) Uani 1 1 d . . . . .
C18 C 0.4188(12) -0.0920(5) 0.10530(17) 0.101(2) Uani 1 1 d . . . . .
H18 H 0.507495 -0.063711 0.092523 0.122 Uiso 1 1 calc R U . . .
C19 C 0.298(2) -0.1424(8) 0.0843(3) 0.173(7) Uani 1 1 d . . . . .
H19 H 0.304080 -0.143726 0.057197 0.207 Uiso 1 1 calc R U . . .
C20 C 0.1747(18) -0.1888(8) 0.1015(6) 0.191(9) Uani 1 1 d . . . . .
H20 H 0.097830 -0.226566 0.086751 0.229 Uiso 1 1 calc R U . . .
C21 C 0.1595(10) -0.1816(7) 0.1402(5) 0.158(6) Uani 1 1 d . . . . .
H21 H 0.070231 -0.212203 0.152108 0.189 Uiso 1 1 calc R U . . .
C22 C 0.2766(8) -0.1286(5) 0.1631(3) 0.0970(19) Uani 1 1 d . . . . .
H22 H 0.265562 -0.123824 0.190021 0.116 Uiso 1 1 calc R U . . .
C23 C 0.5991(14) -0.1049(6) 0.2004(3) 0.139(4) Uani 1 1 d . . . . .
H23A H 0.705759 -0.083436 0.205795 0.208 Uiso 1 1 calc R U . . .
H23B H 0.594329 -0.187497 0.192360 0.208 Uiso 1 1 calc R U . . .
H23C H 0.537295 -0.094103 0.223554 0.208 Uiso 1 1 calc R U . . .
S1T1 S 0.25163(12) 0.46348(9) -0.00100(3) 0.0545(2) Uani 1 1 d . . . . .
O1T1 O 0.2340(4) 0.4732(3) 0.04044(9) 0.0700(8) Uani 1 1 d . . . . .
O2T1 O 0.1095(5) 0.4602(4) -0.02292(12) 0.0923(12) Uani 1 1 d . . . . .
O3T1 O 0.3675(6) 0.3769(4) -0.01302(11) 0.0904(12) Uani 1 1 d . . . . .
C1T1 C 0.3359(8) 0.6045(6) -0.01541(18) 0.0850(15) Uani 1 1 d . . . . .
F1T1 F 0.4695(7) 0.6231(6) 0.0015(2) 0.171(3) Uani 1 1 d . . . . .
F2T1 F 0.3500(6) 0.6129(4) -0.05376(12) 0.1181(16) Uani 1 1 d . . . . .
F3T1 F 0.2405(8) 0.6948(3) -0.00508(15) 0.142(2) Uani 1 1 d . . . . .
S1T2 S 0.22288(18) 0.05913(11) 0.27998(3) 0.0747(3) Uani 1 1 d . . . . .
O1T2 O 0.1887(7) 0.0946(5) 0.31897(11) 0.1012(14) Uani 1 1 d . . . . .
O2T2 O 0.2266(7) -0.0675(4) 0.27395(15) 0.1062(15) Uani 1 1 d . . . . .
O3T2 O 0.3531(6) 0.1204(4) 0.26252(12) 0.0940(13) Uani 1 1 d . . . . .
C1T2 C 0.0599(11) 0.1115(11) 0.2531(2) 0.122(3) Uani 1 1 d . . . . .
F1T2 F -0.0719(7) 0.0678(10) 0.2651(2) 0.204(4) Uani 1 1 d . . . . .
F2T2 F 0.0503(10) 0.2312(7) 0.2541(2) 0.195(3) Uani 1 1 d . . . . .
F3T2 F 0.0731(8) 0.0851(8) 0.21524(13) 0.169(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.974(3) . ?
Cu1 N3 1.985(3) . ?
Cu1 O1W 2.005(3) . ?
Cu1 N2 2.027(3) . ?
Cu1 O1 2.183(3) . ?
N1 C5 1.342(5) . ?
N1 C1 1.345(5) . ?
C1 C2 1.368(7) . ?
C2 C3 1.370(8) . ?
C3 C4 1.378(8) . ?
C4 C5 1.378(6) . ?
C5 C6 1.503(5) . ?
C6 N2 1.492(5) . ?
N2 C7 1.477(5) . ?
N2 C13 1.485(5) . ?
C7 C8 1.506(6) . ?
C8 N3 1.354(5) . ?
C8 C9 1.367(6) . ?
C9 C10 1.386(8) . ?
C10 C11 1.356(9) . ?
C11 C12 1.373(7) . ?
C12 N3 1.337(5) . ?
C13 C14 1.521(5) . ?
C14 C15 1.507(5) . ?
C15 O1 1.243(5) . ?
C15 N4 1.327(5) . ?
N4 C16 1.463(7) . ?
C16 C17 1.491(7) . ?
C16 C23 1.535(7) . ?
C17 C18 1.370(7) . ?
C17 C22 1.372(9) . ?
C18 C19 1.377(15) . ?
C19 C20 1.31(2) . ?
C20 C21 1.33(2) . ?
C21 C22 1.401(12) . ?
S1T1 O2T1 1.428(4) . ?
S1T1 O1T1 1.432(3) . ?
S1T1 O3T1 1.441(4) . ?
S1T1 C1T1 1.795(6) . ?
C1T1 F1T1 1.298(8) . ?
C1T1 F2T1 1.322(7) . ?
C1T1 F3T1 1.340(9) . ?
S1T2 O1T2 1.423(4) . ?
S1T2 O2T2 1.424(4) . ?
S1T2 O3T2 1.436(4) . ?
S1T2 C1T2 1.768(9) . ?
C1T2 F1T2 1.294(11) . ?
C1T2 F2T2 1.334(13) . ?
C1T2 F3T2 1.334(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N3 164.27(13) . . ?
N1 Cu1 O1W 94.09(13) . . ?
N3 Cu1 O1W 96.91(13) . . ?
N1 Cu1 N2 84.23(12) . . ?
N3 Cu1 N2 83.11(12) . . ?
O1W Cu1 N2 170.69(13) . . ?
N1 Cu1 O1 94.08(12) . . ?
N3 Cu1 O1 96.33(12) . . ?
O1W Cu1 O1 94.03(12) . . ?
N2 Cu1 O1 95.22(11) . . ?
C5 N1 C1 118.9(3) . . ?
C5 N1 Cu1 114.4(3) . . ?
C1 N1 Cu1 126.3(3) . . ?
N1 C1 C2 121.8(4) . . ?
C1 C2 C3 119.2(5) . . ?
C2 C3 C4 119.7(4) . . ?
C5 C4 C3 118.4(4) . . ?
N1 C5 C4 122.0(4) . . ?
N1 C5 C6 115.1(3) . . ?
C4 C5 C6 122.9(4) . . ?
N2 C6 C5 110.8(3) . . ?
C7 N2 C13 109.1(3) . . ?
C7 N2 C6 111.9(3) . . ?
C13 N2 C6 112.7(3) . . ?
C7 N2 Cu1 105.6(2) . . ?
C13 N2 Cu1 110.8(2) . . ?
C6 N2 Cu1 106.5(2) . . ?
N2 C7 C8 109.8(3) . . ?
N3 C8 C9 120.3(4) . . ?
N3 C8 C7 114.6(3) . . ?
C9 C8 C7 125.0(4) . . ?
C8 C9 C10 119.8(5) . . ?
C11 C10 C9 119.2(4) . . ?
C10 C11 C12 119.5(5) . . ?
N3 C12 C11 121.5(5) . . ?
C12 N3 C8 119.7(4) . . ?
C12 N3 Cu1 126.8(3) . . ?
C8 N3 Cu1 113.4(3) . . ?
N2 C13 C14 116.3(3) . . ?
C15 C14 C13 114.8(3) . . ?
O1 C15 N4 120.9(4) . . ?
O1 C15 C14 122.6(3) . . ?
N4 C15 C14 116.5(4) . . ?
C15 O1 Cu1 119.3(2) . . ?
C15 N4 C16 122.4(4) . . ?
N4 C16 C17 112.0(4) . . ?
N4 C16 C23 107.7(5) . . ?
C17 C16 C23 112.4(5) . . ?
C18 C17 C22 118.6(6) . . ?
C18 C17 C16 119.7(6) . . ?
C22 C17 C16 121.6(5) . . ?
C17 C18 C19 119.7(10) . . ?
C20 C19 C18 121.8(12) . . ?
C19 C20 C21 120.1(9) . . ?
C20 C21 C22 120.7(11) . . ?
C17 C22 C21 119.1(9) . . ?
O2T1 S1T1 O1T1 115.7(2) . . ?
O2T1 S1T1 O3T1 114.7(3) . . ?
O1T1 S1T1 O3T1 113.9(2) . . ?
O2T1 S1T1 C1T1 102.6(3) . . ?
O1T1 S1T1 C1T1 104.4(3) . . ?
O3T1 S1T1 C1T1 103.2(3) . . ?
F1T1 C1T1 F2T1 110.7(6) . . ?
F1T1 C1T1 F3T1 107.4(6) . . ?
F2T1 C1T1 F3T1 105.4(6) . . ?
F1T1 C1T1 S1T1 111.7(5) . . ?
F2T1 C1T1 S1T1 111.8(4) . . ?
F3T1 C1T1 S1T1 109.7(4) . . ?
O1T2 S1T2 O2T2 114.5(3) . . ?
O1T2 S1T2 O3T2 114.8(3) . . ?
O2T2 S1T2 O3T2 113.1(3) . . ?
O1T2 S1T2 C1T2 103.6(4) . . ?
O2T2 S1T2 C1T2 105.5(5) . . ?
O3T2 S1T2 C1T2 103.7(4) . . ?
F1T2 C1T2 F2T2 108.2(10) . . ?
F1T2 C1T2 F3T2 107.4(9) . . ?
F2T2 C1T2 F3T2 104.5(8) . . ?
F1T2 C1T2 S1T2 113.4(6) . . ?
F2T2 C1T2 S1T2 111.3(8) . . ?
F3T2 C1T2 S1T2 111.6(7) . . ?

_refine_diff_density_max         0.227
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.053


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b2ACu-t
_database_code_depnum_ccdc_archive 'CCDC 2178054'
loop_
_audit_author_name
_audit_author_address
'Berislav Peric'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2022-06-09 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H28 Cu F3 N4 O5 S +, C F3 O3 S -'
_chemical_formula_sum            'C25 H28 Cu F6 N4 O8 S2'
_chemical_formula_weight         754.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.61725(19)
_cell_length_b                   9.0624(2)
_cell_length_c                   11.6675(3)
_cell_angle_alpha                109.288(2)
_cell_angle_beta                 95.2123(17)
_cell_angle_gamma                103.5763(19)
_cell_volume                     821.78(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7268
_cell_measurement_theta_min      4.0850
_cell_measurement_theta_max      78.9840

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_F_000             385
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    2.895
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.52981
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            9619
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.084
_diffrn_reflns_theta_max         79.562
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.622
_diffrn_reflns_point_group_measured_fraction_full 0.680
_reflns_number_total             4439
_reflns_number_gt                4284
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.332
_reflns_Friedel_fraction_max     0.310
_reflns_Friedel_fraction_full    0.362

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1166P)²+0.0757P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0057(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.06(3)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         4439
_refine_ls_number_parameters     429
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1472
_refine_ls_wR_factor_gt          0.1449
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.92932(5) 0.61815(4) 0.45355(4) 0.0490(2) Uani 1 1 d . . . . .
O1W O 0.9585(6) 0.4000(6) 0.3758(4) 0.0632(10) Uani 1 1 d D . . . .
H1W H 0.931(8) 0.372(8) 0.303(2) 0.060(19) Uiso 1 1 d D . . . .
H2W H 0.902(6) 0.337(6) 0.401(5) 0.045(14) Uiso 1 1 d D . . . .
N1 N 1.1186(6) 0.6843(6) 0.5903(5) 0.0580(11) Uani 1 1 d . . . . .
C1 C 1.2366(9) 0.6112(9) 0.5904(6) 0.0683(14) Uani 1 1 d . . . . .
H1 H 1.235526 0.521127 0.522261 0.082 Uiso 1 1 calc R U . . .
C2 C 1.3608(10) 0.6702(13) 0.6926(8) 0.086(2) Uani 1 1 d . . . . .
H2 H 1.443197 0.619883 0.693200 0.103 Uiso 1 1 calc R U . . .
C3 C 1.3611(11) 0.8023(13) 0.7919(8) 0.090(2) Uani 1 1 d . . . . .
H3 H 1.442453 0.840775 0.861355 0.108 Uiso 1 1 calc R U . . .
C4 C 1.2428(10) 0.8777(11) 0.7894(6) 0.082(2) Uani 1 1 d . . . . .
H4 H 1.244195 0.970279 0.855502 0.099 Uiso 1 1 calc R U . . .
C5 C 1.1199(8) 0.8139(8) 0.6866(5) 0.0624(13) Uani 1 1 d . . . . .
C6 C 0.9740(9) 0.8770(9) 0.6803(6) 0.0686(15) Uani 1 1 d . . . . .
H6A H 1.005079 0.993620 0.725638 0.082 Uiso 1 1 calc R U . . .
H6B H 0.892342 0.825433 0.717691 0.082 Uiso 1 1 calc R U . . .
N2 N 0.9052(6) 0.8406(6) 0.5469(4) 0.0561(10) Uani 1 1 d . . . . .
C7 C 0.7293(8) 0.8331(9) 0.5316(7) 0.0717(16) Uani 1 1 d . . . . .
H7A H 0.716702 0.934062 0.525612 0.086 Uiso 1 1 calc R U . . .
H7B H 0.687833 0.821874 0.603788 0.086 Uiso 1 1 calc R U . . .
C8 C 0.6320(7) 0.6919(8) 0.4177(6) 0.0600(12) Uani 1 1 d . . . . .
C9 C 0.4750(9) 0.6763(11) 0.3745(8) 0.0756(18) Uani 1 1 d . . . . .
H9 H 0.427422 0.757746 0.411720 0.091 Uiso 1 1 calc R U . . .
C10 C 0.3858(9) 0.5396(11) 0.2754(8) 0.0813(19) Uani 1 1 d . . . . .
H10 H 0.277650 0.526605 0.245876 0.098 Uiso 1 1 calc R U . . .
C11 C 0.4613(11) 0.4234(11) 0.2216(8) 0.085(2) Uani 1 1 d . . . . .
H11 H 0.404929 0.331021 0.153805 0.102 Uiso 1 1 calc R U . . .
C12 C 0.6209(9) 0.4441(8) 0.2684(6) 0.0691(15) Uani 1 1 d . . . . .
H12 H 0.670968 0.364382 0.231987 0.083 Uiso 1 1 calc R U . . .
N3 N 0.7056(6) 0.5769(6) 0.3654(4) 0.0532(9) Uani 1 1 d . . . . .
C13 C 1.0027(8) 0.9665(7) 0.5063(6) 0.0626(13) Uani 1 1 d . . . . .
H13A H 1.116446 0.971658 0.524244 0.075 Uiso 1 1 calc R U . . .
H13B H 0.990232 1.071653 0.554529 0.075 Uiso 1 1 calc R U . . .
C14 C 0.9574(9) 0.9372(8) 0.3699(6) 0.0669(15) Uani 1 1 d . . . . .
H14A H 0.840219 0.911712 0.348656 0.080 Uiso 1 1 calc R U . . .
H14B H 1.003992 1.037474 0.356892 0.080 Uiso 1 1 calc R U . . .
C15 C 1.0121(6) 0.8019(6) 0.2824(5) 0.0504(10) Uani 1 1 d . . . . .
O1 O 1.0582(5) 0.6996(5) 0.3190(4) 0.0574(9) Uani 1 1 d . . . . .
N4 N 1.0075(5) 0.7959(5) 0.1693(5) 0.0530(9) Uani 1 1 d D . . . .
H4N H 0.971(8) 0.868(7) 0.152(7) 0.056(17) Uiso 1 1 d D . . . .
C16 C 1.0479(6) 0.6683(6) 0.0710(5) 0.0503(10) Uani 1 1 d . . . . .
H16 H 1.010565 0.565166 0.083892 0.060 Uiso 1 1 calc R U . . .
C17 C 1.2293(6) 0.7037(7) 0.0726(5) 0.0532(10) Uani 1 1 d . . . . .
C18 C 1.2897(9) 0.5801(9) 0.0024(7) 0.0684(14) Uani 1 1 d . . . . .
H18 H 1.218797 0.477955 -0.043541 0.082 Uiso 1 1 calc R U . . .
C19 C 1.4540(11) 0.6077(13) 0.0002(9) 0.089(2) Uani 1 1 d . . . . .
H19 H 1.491468 0.524741 -0.049447 0.107 Uiso 1 1 calc R U . . .
C20 C 1.5612(9) 0.7534(14) 0.0691(9) 0.092(2) Uani 1 1 d . . . . .
H20 H 1.671851 0.769371 0.069208 0.111 Uiso 1 1 calc R U . . .
C21 C 1.5043(9) 0.8782(11) 0.1393(9) 0.0820(19) Uani 1 1 d . . . . .
H21 H 1.576982 0.979324 0.185269 0.098 Uiso 1 1 calc R U . . .
C22 C 1.3396(8) 0.8540(8) 0.1417(6) 0.0689(14) Uani 1 1 d . . . . .
H22 H 1.302875 0.938660 0.189761 0.083 Uiso 1 1 calc R U . . .
C23 C 0.9561(8) 0.6502(10) -0.0528(6) 0.0708(16) Uani 1 1 d . . . . .
H23A H 0.844128 0.592395 -0.062487 0.106 Uiso 1 1 calc R U . . .
H23B H 1.002787 0.590734 -0.118250 0.106 Uiso 1 1 calc R U . . .
H23C H 0.963299 0.756189 -0.055825 0.106 Uiso 1 1 calc R U . . .
S1T1 S 0.7151(3) 0.3079(2) 0.57118(19) 0.0838(5) Uani 1 1 d . . . . .
O1T1 O 0.7432(11) 0.4794(7) 0.5961(6) 0.105(2) Uani 1 1 d . . . . .
O2T1 O 0.7859(19) 0.2640(14) 0.6647(9) 0.157(4) Uani 1 1 d . . . . .
O3T1 O 0.7290(10) 0.2134(7) 0.4509(6) 0.0978(18) Uani 1 1 d . . . . .
C1T1 C 0.495(2) 0.2387(18) 0.558(3) 0.168(9) Uani 1 1 d . . . . .
F1T1 F 0.4160(14) 0.2834(18) 0.4911(19) 0.225(8) Uani 1 1 d . . . . .
F2T1 F 0.4496(14) 0.0792(11) 0.5393(19) 0.243(9) Uani 1 1 d . . . . .
F3T1 F 0.471(2) 0.3125(18) 0.681(2) 0.291(11) Uani 1 1 d . . . . .
S1T2 S 0.9679(2) 0.16131(16) 0.06286(14) 0.0658(4) Uani 1 1 d . . . . .
O1T2 O 1.0058(9) 0.3297(6) 0.1426(5) 0.0871(16) Uani 1 1 d . . . . .
O2T2 O 0.9055(9) 0.0550(8) 0.1264(8) 0.106(2) Uani 1 1 d . . . . .
O3T2 O 1.0857(10) 0.1237(13) -0.0073(8) 0.137(4) Uani 1 1 d . . . . .
C1T2 C 0.7926(15) 0.1409(14) -0.0472(7) 0.099(3) Uani 1 1 d . . . . .
F1T2 F 0.6689(11) 0.1619(12) 0.0060(7) 0.148(4) Uani 1 1 d . . . . .
F2T2 F 0.842(2) 0.2280(17) -0.1104(9) 0.226(7) Uani 1 1 d . . . . .
F3T2 F 0.7440(9) -0.0077(12) -0.1287(7) 0.163(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1W 1.971(4) . ?
Cu1 N3 1.990(5) . ?
Cu1 N1 2.000(5) . ?
Cu1 N2 2.020(5) . ?
Cu1 O1 2.222(4) . ?
N1 C5 1.327(8) . ?
N1 C1 1.338(9) . ?
C1 C2 1.390(10) . ?
C2 C3 1.363(14) . ?
C3 C4 1.357(14) . ?
C4 C5 1.386(10) . ?
C5 C6 1.503(10) . ?
C6 N2 1.511(8) . ?
N2 C13 1.487(7) . ?
N2 C7 1.493(8) . ?
C7 C8 1.509(10) . ?
C8 N3 1.350(7) . ?
C8 C9 1.357(10) . ?
C9 C10 1.381(13) . ?
C10 C11 1.373(13) . ?
C11 C12 1.378(11) . ?
C12 N3 1.341(8) . ?
C13 C14 1.522(9) . ?
C14 C15 1.516(7) . ?
C15 O1 1.266(6) . ?
C15 N4 1.299(7) . ?
N4 C16 1.470(6) . ?
C16 C17 1.517(7) . ?
C16 C23 1.521(9) . ?
C17 C22 1.392(9) . ?
C17 C18 1.394(8) . ?
C18 C19 1.382(11) . ?
C19 C20 1.355(15) . ?
C20 C21 1.382(14) . ?
C21 C22 1.388(10) . ?
S1T1 O2T1 1.414(8) . ?
S1T1 O3T1 1.414(6) . ?
S1T1 O1T1 1.439(6) . ?
S1T1 C1T1 1.830(19) . ?
C1T1 F1T1 1.21(3) . ?
C1T1 F2T1 1.342(16) . ?
C1T1 F3T1 1.43(3) . ?
S1T2 O3T2 1.395(7) . ?
S1T2 O2T2 1.439(6) . ?
S1T2 O1T2 1.440(5) . ?
S1T2 C1T2 1.823(11) . ?
C1T2 F2T2 1.276(15) . ?
C1T2 F1T2 1.303(15) . ?
C1T2 F3T2 1.307(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1W Cu1 N3 98.86(19) . . ?
O1W Cu1 N1 92.6(2) . . ?
N3 Cu1 N1 160.91(18) . . ?
O1W Cu1 N2 175.3(2) . . ?
N3 Cu1 N2 84.1(2) . . ?
N1 Cu1 N2 83.5(2) . . ?
O1W Cu1 O1 89.47(17) . . ?
N3 Cu1 O1 96.31(17) . . ?
N1 Cu1 O1 99.00(18) . . ?
N2 Cu1 O1 93.85(17) . . ?
C5 N1 C1 120.5(6) . . ?
C5 N1 Cu1 113.4(4) . . ?
C1 N1 Cu1 126.1(4) . . ?
N1 C1 C2 119.8(7) . . ?
C3 C2 C1 119.5(8) . . ?
C4 C3 C2 120.0(7) . . ?
C3 C4 C5 118.7(8) . . ?
N1 C5 C4 121.3(7) . . ?
N1 C5 C6 115.7(6) . . ?
C4 C5 C6 122.8(6) . . ?
C5 C6 N2 109.5(4) . . ?
C13 N2 C7 112.3(5) . . ?
C13 N2 C6 108.5(5) . . ?
C7 N2 C6 110.6(5) . . ?
C13 N2 Cu1 111.1(3) . . ?
C7 N2 Cu1 109.1(4) . . ?
C6 N2 Cu1 104.9(4) . . ?
N2 C7 C8 111.4(5) . . ?
N3 C8 C9 121.6(7) . . ?
N3 C8 C7 116.6(5) . . ?
C9 C8 C7 121.6(6) . . ?
C8 C9 C10 120.1(7) . . ?
C11 C10 C9 118.1(7) . . ?
C10 C11 C12 119.8(8) . . ?
N3 C12 C11 121.3(7) . . ?
C12 N3 C8 118.9(5) . . ?
C12 N3 Cu1 126.7(4) . . ?
C8 N3 Cu1 114.2(4) . . ?
N2 C13 C14 114.6(5) . . ?
C15 C14 C13 115.2(5) . . ?
O1 C15 N4 122.3(4) . . ?
O1 C15 C14 120.8(5) . . ?
N4 C15 C14 116.9(4) . . ?
C15 O1 Cu1 117.8(3) . . ?
C15 N4 C16 124.1(4) . . ?
N4 C16 C17 112.2(4) . . ?
N4 C16 C23 108.8(4) . . ?
C17 C16 C23 111.3(4) . . ?
C22 C17 C18 117.9(6) . . ?
C22 C17 C16 123.2(5) . . ?
C18 C17 C16 118.8(5) . . ?
C19 C18 C17 120.7(7) . . ?
C20 C19 C18 121.1(8) . . ?
C19 C20 C21 119.2(7) . . ?
C20 C21 C22 120.7(8) . . ?
C21 C22 C17 120.3(7) . . ?
O2T1 S1T1 O3T1 113.4(6) . . ?
O2T1 S1T1 O1T1 116.7(6) . . ?
O3T1 S1T1 O1T1 115.4(4) . . ?
O2T1 S1T1 C1T1 107.2(11) . . ?
O3T1 S1T1 C1T1 99.2(8) . . ?
O1T1 S1T1 C1T1 102.2(6) . . ?
F1T1 C1T1 F2T1 117(2) . . ?
F1T1 C1T1 F3T1 108.0(15) . . ?
F2T1 C1T1 F3T1 102.8(17) . . ?
F1T1 C1T1 S1T1 115.3(15) . . ?
F2T1 C1T1 S1T1 109.3(12) . . ?
F3T1 C1T1 S1T1 103.1(18) . . ?
O3T2 S1T2 O2T2 117.4(6) . . ?
O3T2 S1T2 O1T2 114.5(5) . . ?
O2T2 S1T2 O1T2 111.0(4) . . ?
O3T2 S1T2 C1T2 105.6(5) . . ?
O2T2 S1T2 C1T2 104.4(5) . . ?
O1T2 S1T2 C1T2 102.0(5) . . ?
F2T2 C1T2 F1T2 118.5(13) . . ?
F2T2 C1T2 F3T2 103.9(10) . . ?
F1T2 C1T2 F3T2 105.3(10) . . ?
F2T2 C1T2 S1T2 107.4(10) . . ?
F1T2 C1T2 S1T2 111.7(6) . . ?
F3T2 C1T2 S1T2 109.6(9) . . ?

_refine_diff_density_max         0.931
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.067


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_i3ACu
_database_code_depnum_ccdc_archive 'CCDC 2178055'
loop_
_audit_author_name
_audit_author_address
'Berislav Peric'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2022-06-09 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H64 Cu N8 O6, 2(C F3 O3 S), 2(O H2)'
_chemical_formula_sum            'C58 H68 Cu F6 N8 O14 S2'
_chemical_formula_weight         1342.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           3
_space_group_name_H-M_alt        'P 2'
_space_group_name_Hall           'P 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'

_cell_length_a                   19.2084(4)
_cell_length_b                   10.2197(3)
_cell_length_c                   19.4085(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.758(3)
_cell_angle_gamma                90
_cell_volume                     3684.28(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.00(14)
_cell_measurement_reflns_used    12094
_cell_measurement_theta_min      3.7600
_cell_measurement_theta_max      75.4780

_exptl_crystal_description       prism
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.2069(1)
_exptl_crystal_F_000             1390.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.590
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.29732
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.00(14)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_reflns_number            41089
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.750
_diffrn_reflns_theta_max         76.654
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 0.940
_reflns_number_total             14307
_reflns_number_gt                12262
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_max     0.850
_reflns_Friedel_fraction_full    0.874

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3949 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.041(19)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         14307
_refine_ls_number_parameters     824
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0974
_refine_ls_wR_factor_ref         0.2961
_refine_ls_wR_factor_gt          0.2806
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.0334(4) 0.2488(9) 0.3196(5) 0.0549(17) Uani 1 1 d . . . . .
H11 H 0.055326 0.303129 0.292946 0.066 Uiso 1 1 calc R U . . .
C21 C -0.0411(5) 0.2526(11) 0.3096(6) 0.066(2) Uani 1 1 d . . . . .
H21 H -0.068814 0.311602 0.277588 0.079 Uiso 1 1 calc R U . . .
C31 C -0.0730(5) 0.1687(13) 0.3474(6) 0.073(3) Uani 1 1 d . . . . .
H31 H -0.122737 0.170689 0.340468 0.087 Uiso 1 1 calc R U . . .
C41 C -0.0321(6) 0.0806(16) 0.3960(8) 0.088(4) Uani 1 1 d . . . . .
H41 H -0.053997 0.022719 0.421017 0.106 Uiso 1 1 calc R U . . .
C51 C 0.0415(5) 0.0813(12) 0.4062(5) 0.068(2) Uani 1 1 d . . . . .
H51 H 0.069390 0.024017 0.439178 0.081 Uiso 1 1 calc R U . . .
C61 C 0.0746(4) 0.1638(9) 0.3693(4) 0.0517(16) Uani 1 1 d . . . . .
N11 N 0.1526(3) 0.1618(8) 0.3865(4) 0.0528(15) Uani 1 1 d . . . . .
H11A H 0.173650 0.125110 0.426199 0.063 Uiso 1 1 calc R U . . .
C71 C 0.1945(3) 0.2077(8) 0.3502(4) 0.0481(15) Uani 1 1 d . . . . .
O11 O 0.1733(3) 0.2574(6) 0.2884(3) 0.0496(12) Uani 1 1 d . . . . .
C81 C 0.2751(3) 0.1973(9) 0.3829(4) 0.0473(15) Uani 1 1 d . . . . .
H81A H 0.285402 0.212733 0.433855 0.057 Uiso 1 1 calc R U . . .
H81B H 0.291420 0.109785 0.375552 0.057 Uiso 1 1 calc R U . . .
N21 N 0.3143(3) 0.2946(7) 0.3500(3) 0.0429(13) Uani 1 1 d . . . . .
C91 C 0.3851(4) 0.2440(8) 0.3449(4) 0.0464(15) Uani 1 1 d . . . . .
H91A H 0.408128 0.197021 0.388098 0.056 Uiso 1 1 calc R U . . .
H91B H 0.416012 0.316395 0.339568 0.056 Uiso 1 1 calc R U . . .
C101 C 0.3743(4) 0.1522(7) 0.2805(4) 0.0460(14) Uani 1 1 d . . . . .
O21 O 0.3135(3) 0.1279(6) 0.2431(3) 0.0508(12) Uani 1 1 d . . . . .
N31 N 0.4367(3) 0.1088(7) 0.2714(4) 0.0491(13) Uani 1 1 d . . . . .
H31A H 0.474575 0.126807 0.304586 0.059 Uiso 1 1 calc R U . . .
C111 C 0.4472(5) 0.0344(9) 0.2116(5) 0.0572(18) Uani 1 1 d . . . . .
C121 C 0.5199(6) 0.0231(11) 0.2097(7) 0.071(2) Uani 1 1 d . . . . .
H121 H 0.555776 0.061453 0.245406 0.085 Uiso 1 1 calc R U . . .
C131 C 0.5382(8) -0.0437(15) 0.1558(9) 0.092(4) Uani 1 1 d . . . . .
H131 H 0.585989 -0.055698 0.155123 0.111 Uiso 1 1 calc R U . . .
C141 C 0.4790(10) -0.0956(14) 0.0991(9) 0.103(5) Uani 1 1 d . . . . .
H141 H 0.489106 -0.134505 0.059449 0.124 Uiso 1 1 calc R U . . .
C151 C 0.4101(9) -0.0879(14) 0.1035(7) 0.090(4) Uani 1 1 d . . . . .
H151 H 0.373459 -0.128837 0.069655 0.109 Uiso 1 1 calc R U . . .
C161 C 0.3941(7) -0.0158(12) 0.1611(6) 0.075(3) Uani 1 1 d . . . . .
H161 H 0.346588 -0.004227 0.162900 0.090 Uiso 1 1 calc R U . . .
C171 C 0.3226(3) 0.4228(8) 0.3896(4) 0.0438(14) Uani 1 1 d . . . . .
H17A H 0.275330 0.451123 0.392808 0.053 Uiso 1 1 calc R U . . .
H17B H 0.340187 0.487425 0.361547 0.053 Uiso 1 1 calc R U . . .
C181 C 0.3726(3) 0.4226(8) 0.4646(4) 0.0468(15) Uani 1 1 d . . . . .
H18A H 0.420111 0.391954 0.463461 0.056 Uiso 1 1 calc R U . . .
H18B H 0.353856 0.365265 0.495407 0.056 Uiso 1 1 calc R U . . .
C191 C 0.3766(4) 0.5634(8) 0.4920(4) 0.0520(17) Uani 1 1 d . . . . .
H19A H 0.393486 0.619518 0.459324 0.062 Uiso 1 1 calc R U . . .
H19B H 0.328626 0.592075 0.492542 0.062 Uiso 1 1 calc R U . . .
C201 C 0.4261(4) 0.5791(9) 0.5662(4) 0.0501(16) Uani 1 1 d . . . . .
O31 O 0.4687(3) 0.4980(8) 0.5962(3) 0.0590(14) Uani 1 1 d . . . . .
N41 N 0.4172(3) 0.7005(8) 0.5939(3) 0.0509(14) Uani 1 1 d . . . . .
H41A H 0.382110 0.748233 0.570668 0.061 Uiso 1 1 calc R U . . .
C211 C 0.4631(5) 0.7539(10) 0.6600(4) 0.0557(17) Uani 1 1 d . . . . .
H211 H 0.443729 0.840768 0.665816 0.067 Uiso 1 1 calc R U . . .
C221 C 0.4567(6) 0.6741(12) 0.7245(5) 0.068(2) Uani 1 1 d . . . . .
H22A H 0.487295 0.711238 0.766941 0.102 Uiso 1 1 calc R U . . .
H22B H 0.407688 0.675326 0.727843 0.102 Uiso 1 1 calc R U . . .
H22C H 0.471097 0.585422 0.719327 0.102 Uiso 1 1 calc R U . . .
C231 C 0.5387(4) 0.7758(9) 0.6530(4) 0.0524(16) Uani 1 1 d . . . . .
C241 C 0.5467(4) 0.8604(9) 0.5989(4) 0.0553(18) Uani 1 1 d . . . . .
H241 H 0.505949 0.896115 0.568132 0.066 Uiso 1 1 calc R U . . .
C251 C 0.6126(5) 0.8916(11) 0.5900(5) 0.063(2) Uani 1 1 d . . . . .
H251 H 0.615871 0.951936 0.555141 0.075 Uiso 1 1 calc R U . . .
C261 C 0.6765(5) 0.8351(13) 0.6323(7) 0.077(3) Uani 1 1 d . . . . .
H261 H 0.721150 0.851790 0.623859 0.092 Uiso 1 1 calc R U . . .
C271 C 0.6692(5) 0.7554(13) 0.6857(8) 0.081(4) Uani 1 1 d . . . . .
H271 H 0.710527 0.720609 0.716020 0.097 Uiso 1 1 calc R U . . .
C281 C 0.5992(5) 0.7212(10) 0.6980(6) 0.067(2) Uani 1 1 d . . . . .
H281 H 0.595715 0.665021 0.734615 0.080 Uiso 1 1 calc R U . . .
Cu1 Cu 0.25073(4) 0.33030(12) 0.25068(5) 0.0398(3) Uani 1 1 d . . . . .
C12 C 0.4623(4) 0.3851(11) 0.1712(7) 0.068(2) Uani 1 1 d . . . . .
H12 H 0.439836 0.333016 0.198352 0.082 Uiso 1 1 calc R U . . .
C22 C 0.5347(5) 0.3694(13) 0.1745(8) 0.080(3) Uani 1 1 d . . . . .
H22 H 0.559955 0.300255 0.200417 0.096 Uiso 1 1 calc R U . . .
C32 C 0.5702(4) 0.4559(12) 0.1394(6) 0.072(3) Uani 1 1 d . . . . .
H32 H 0.619638 0.449085 0.145067 0.086 Uiso 1 1 calc R U . . .
C42 C 0.5316(5) 0.5506(15) 0.0967(6) 0.075(3) Uani 1 1 d . . . . .
H42 H 0.554868 0.607001 0.072242 0.090 Uiso 1 1 calc R U . . .
C52 C 0.4585(4) 0.5643(12) 0.0891(5) 0.063(2) Uani 1 1 d . . . . .
H52 H 0.433009 0.628961 0.059478 0.076 Uiso 1 1 calc R U . . .
C62 C 0.4234(4) 0.4826(10) 0.1253(5) 0.0549(17) Uani 1 1 d . . . . .
N12 N 0.3480(3) 0.4965(7) 0.1134(4) 0.0480(13) Uani 1 1 d . . . . .
H12A H 0.326919 0.538490 0.075462 0.058 Uiso 1 1 calc R U . . .
C72 C 0.3058(4) 0.4546(8) 0.1521(4) 0.0481(15) Uani 1 1 d . . . . .
O12 O 0.3283(2) 0.4040(6) 0.2116(3) 0.0464(11) Uani 1 1 d . . . . .
C82 C 0.2248(3) 0.4774(8) 0.1236(4) 0.0422(13) Uani 1 1 d . . . . .
H82A H 0.211928 0.563181 0.137956 0.051 Uiso 1 1 calc R U . . .
H82B H 0.211372 0.473266 0.071992 0.051 Uiso 1 1 calc R U . . .
N22 N 0.1861(3) 0.3729(6) 0.1538(3) 0.0392(11) Uani 1 1 d . . . . .
C92 C 0.1168(3) 0.4261(7) 0.1614(3) 0.0398(13) Uani 1 1 d . . . . .
H92A H 0.084553 0.355023 0.165253 0.048 Uiso 1 1 calc R U . . .
H92B H 0.094236 0.477969 0.119837 0.048 Uiso 1 1 calc R U . . .
C102 C 0.1312(3) 0.5106(8) 0.2278(4) 0.0444(14) Uani 1 1 d . . . . .
O22 O 0.1926(3) 0.5289(6) 0.2643(3) 0.0501(12) Uani 1 1 d . . . . .
N32 N 0.0711(3) 0.5554(7) 0.2447(4) 0.0485(14) Uani 1 1 d . . . . .
H32A H 0.031080 0.544728 0.213041 0.058 Uiso 1 1 calc R U . . .
C112 C 0.0673(4) 0.6175(8) 0.3084(4) 0.0514(16) Uani 1 1 d . . . . .
C122 C 0.0013(4) 0.6168(9) 0.3268(5) 0.0547(17) Uani 1 1 d . . . . .
H122 H -0.038205 0.575836 0.296821 0.066 Uiso 1 1 calc R U . . .
C132 C -0.0062(6) 0.6754(10) 0.3884(6) 0.069(2) Uani 1 1 d . . . . .
H132 H -0.050017 0.674110 0.400447 0.083 Uiso 1 1 calc R U . . .
C142 C 0.0521(7) 0.7351(15) 0.4309(7) 0.083(3) Uani 1 1 d . . . . .
H142 H 0.047255 0.776550 0.472150 0.100 Uiso 1 1 calc R U . . .
C152 C 0.1199(6) 0.7367(12) 0.4150(7) 0.075(3) Uani 1 1 d . . . . .
H152 H 0.159399 0.775554 0.446170 0.089 Uiso 1 1 calc R U . . .
C162 C 0.1266(6) 0.6800(12) 0.3526(6) 0.070(2) Uani 1 1 d . . . . .
H162 H 0.170232 0.683275 0.340145 0.084 Uiso 1 1 calc R U . . .
C172 C 0.1766(3) 0.2529(8) 0.1097(4) 0.0443(14) Uani 1 1 d . . . . .
H17C H 0.159084 0.184298 0.135490 0.053 Uiso 1 1 calc R U . . .
H17D H 0.223628 0.225946 0.105086 0.053 Uiso 1 1 calc R U . . .
C182 C 0.1261(3) 0.2609(8) 0.0350(4) 0.0441(14) Uani 1 1 d . . . . .
H18C H 0.079532 0.294123 0.037553 0.053 Uiso 1 1 calc R U . . .
H18D H 0.145820 0.320020 0.005724 0.053 Uiso 1 1 calc R U . . .
C192 C 0.1179(4) 0.1267(8) 0.0028(4) 0.0474(15) Uani 1 1 d . . . . .
H19C H 0.099791 0.068259 0.033572 0.057 Uiso 1 1 calc R U . . .
H19D H 0.164877 0.095048 0.000638 0.057 Uiso 1 1 calc R U . . .
C202 C 0.0669(3) 0.1216(8) -0.0724(4) 0.0450(14) Uani 1 1 d . . . . .
O32 O 0.0250(3) 0.2086(7) -0.0967(3) 0.0540(13) Uani 1 1 d . . . . .
N42 N 0.0711(3) 0.0098(8) -0.1079(4) 0.0502(14) Uani 1 1 d . . . . .
H42A H 0.105260 -0.044853 -0.091033 0.060 Uiso 1 1 calc R U . . .
C212 C 0.0184(4) -0.0195(8) -0.1744(4) 0.0494(15) Uani 1 1 d . . . . .
H212 H 0.005684 0.061126 -0.202164 0.059 Uiso 1 1 calc R U . . .
C222 C 0.0511(5) -0.1161(13) -0.2161(5) 0.068(2) Uani 1 1 d . . . . .
H22D H 0.016847 -0.136238 -0.260210 0.102 Uiso 1 1 calc R U . . .
H22E H 0.093450 -0.078576 -0.225807 0.102 Uiso 1 1 calc R U . . .
H22F H 0.063844 -0.194710 -0.188752 0.102 Uiso 1 1 calc R U . . .
C232 C -0.0491(4) -0.0793(8) -0.1600(4) 0.0519(16) Uani 1 1 d . . . . .
C242 C -0.0474(5) -0.1645(11) -0.1048(5) 0.063(2) Uani 1 1 d . . . . .
H242 H -0.003152 -0.191292 -0.076109 0.076 Uiso 1 1 calc R U . . .
C252 C -0.1098(6) -0.2111(11) -0.0909(6) 0.069(2) Uani 1 1 d . . . . .
H252 H -0.107493 -0.268779 -0.053381 0.083 Uiso 1 1 calc R U . . .
C262 C -0.1755(5) -0.1719(12) -0.1328(6) 0.069(2) Uani 1 1 d . . . . .
H262 H -0.217690 -0.201528 -0.122815 0.083 Uiso 1 1 calc R U . . .
C272 C -0.1791(5) -0.0886(9) -0.1898(6) 0.068(2) Uani 1 1 d . . . . .
H272 H -0.223457 -0.065060 -0.219493 0.081 Uiso 1 1 calc R U . . .
C282 C -0.1169(4) -0.0414(9) -0.2020(5) 0.0584(19) Uani 1 1 d . . . . .
H282 H -0.119534 0.017581 -0.239056 0.070 Uiso 1 1 calc R U . . .
S1T1 S 0.21758(9) -0.2998(2) -0.04951(11) 0.0627(5) Uani 1 1 d G . . . .
O1T1 O 0.1963(3) -0.1670(4) -0.0603(3) 0.092(3) Uani 1 1 d G . . . .
O2T1 O 0.2811(2) -0.3230(5) 0.0051(2) 0.080(2) Uani 1 1 d G . . . .
O3T1 O 0.1609(2) -0.3906(5) -0.0530(3) 0.092(3) Uani 1 1 d G . . . .
C1T1 C 0.2461(3) -0.3375(6) -0.1296(2) 0.113(6) Uani 1 1 d G . . . .
F1T1 F 0.2682(4) -0.4590(8) -0.1299(4) 0.164(6) Uani 1 1 d G . . . .
F2T1 F 0.1936(4) -0.3218(9) -0.1874(3) 0.151(6) Uani 1 1 d G . . . .
F3T1 F 0.2994(3) -0.2623(9) -0.1363(4) 0.167(6) Uani 1 1 d G . . . .
S1TA S 0.2768(4) -0.0094(8) 0.5595(4) 0.0579(18) Uani 0.590(16) 1 d G . P A 1
O1TA O 0.2150(7) 0.0595(13) 0.5212(7) 0.106(9) Uani 0.590(16) 1 d G . P A 1
O2TA O 0.2808(6) -0.1423(10) 0.5399(6) 0.081(4) Uani 0.590(16) 1 d G . P A 1
O3TA O 0.3424(6) 0.0612(12) 0.5732(7) 0.121(8) Uani 0.590(16) 1 d G . P A 1
C1TA C 0.2611(5) -0.0229(15) 0.6477(4) 0.110(7) Uani 0.590(16) 1 d G . P A 1
F1TA F 0.3136(7) -0.0852(19) 0.6922(6) 0.177(14) Uani 0.590(16) 1 d G . P A 1
F2TA F 0.2556(8) 0.0924(19) 0.6757(7) 0.169(10) Uani 0.590(16) 1 d G . P A 1
F3TA F 0.2014(6) -0.0867(19) 0.6464(7) 0.134(9) Uani 0.590(16) 1 d G . P A 1
S1TB S 0.2692(7) -0.0042(13) 0.5685(6) 0.065(3) Uani 0.410(16) 1 d G . P A 2
O1TB O 0.2044(10) 0.0410(18) 0.5239(8) 0.059(5) Uani 0.410(16) 1 d G . P A 2
O2TB O 0.3082(11) -0.091(2) 0.5371(10) 0.128(13) Uani 0.410(16) 1 d G . P A 2
O3TB O 0.3103(12) 0.0897(17) 0.6137(10) 0.127(12) Uani 0.410(16) 1 d G . P A 2
C1TB C 0.2387(6) -0.1074(13) 0.6297(6) 0.061(4) Uani 0.410(16) 1 d G . P A 2
F1TB F 0.2920(8) -0.1597(16) 0.6764(8) 0.091(6) Uani 0.410(16) 1 d G . P A 2
F2TB F 0.2007(11) -0.043(2) 0.6648(9) 0.123(12) Uani 0.410(16) 1 d G . P A 2
F3TB F 0.1989(10) -0.2026(18) 0.5973(10) 0.156(13) Uani 0.410(16) 1 d G . P A 2
O1W1 O 0.5515(4) 0.2315(11) 0.3723(6) 0.100(4) Uani 1 1 d . . . . .
O1W2 O -0.0547(3) 0.4548(9) 0.1492(4) 0.074(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 C61 1.387(13) . ?
C11 C21 1.393(12) . ?
C21 C31 1.371(15) . ?
C31 C41 1.394(19) . ?
C41 C51 1.377(14) . ?
C51 C61 1.365(13) . ?
C61 N11 1.450(9) . ?
N11 C71 1.284(11) . ?
C71 O11 1.270(10) . ?
C71 C81 1.521(8) . ?
O11 Cu1 1.964(5) . ?
C81 N21 1.486(10) . ?
N21 C91 1.482(9) . ?
N21 C171 1.507(10) . ?
N21 Cu1 2.035(6) . ?
C91 C101 1.534(11) . ?
C101 O21 1.234(9) . ?
C101 N31 1.330(10) . ?
O21 Cu1 2.417(6) . ?
N31 C111 1.445(11) . ?
C111 C161 1.325(16) . ?
C111 C121 1.411(13) . ?
C121 C131 1.368(18) . ?
C131 C141 1.46(2) . ?
C141 C151 1.35(2) . ?
C151 C161 1.436(15) . ?
C171 C181 1.525(9) . ?
C181 C191 1.529(11) . ?
C191 C201 1.520(10) . ?
C201 O31 1.204(11) . ?
C201 N41 1.381(12) . ?
N41 C211 1.464(10) . ?
C211 C231 1.509(11) . ?
C211 C221 1.525(13) . ?
C231 C281 1.381(13) . ?
C231 C241 1.400(13) . ?
C241 C251 1.357(13) . ?
C251 C261 1.413(15) . ?
C261 C271 1.35(2) . ?
C271 C281 1.466(18) . ?
Cu1 O12 1.984(5) . ?
Cu1 N22 2.020(5) . ?
Cu1 O22 2.364(6) . ?
C12 C22 1.384(12) . ?
C12 C62 1.416(14) . ?
C22 C32 1.396(16) . ?
C32 C42 1.364(17) . ?
C42 C52 1.381(12) . ?
C52 C62 1.372(13) . ?
C62 N12 1.414(9) . ?
N12 C72 1.309(11) . ?
C72 O12 1.240(10) . ?
C72 C82 1.531(8) . ?
C82 N22 1.503(9) . ?
N22 C92 1.479(8) . ?
N22 C172 1.480(10) . ?
C92 C102 1.518(10) . ?
C102 O22 1.225(8) . ?
C102 N32 1.355(9) . ?
N32 C112 1.409(10) . ?
C112 C162 1.393(13) . ?
C112 C122 1.402(11) . ?
C122 C132 1.377(14) . ?
C132 C142 1.354(18) . ?
C142 C152 1.414(16) . ?
C152 C162 1.378(15) . ?
C172 C182 1.528(9) . ?
C182 C192 1.498(11) . ?
C192 C202 1.536(9) . ?
C202 O32 1.212(10) . ?
C202 N42 1.347(11) . ?
N42 C212 1.455(9) . ?
C212 C222 1.511(13) . ?
C212 C232 1.521(11) . ?
C232 C242 1.376(14) . ?
C232 C282 1.404(10) . ?
C242 C252 1.379(15) . ?
C252 C262 1.376(15) . ?
C262 C272 1.384(17) . ?
C272 C282 1.364(15) . ?
S1T1 O2T1 1.418(3) . ?
S1T1 O1T1 1.418(3) . ?
S1T1 O3T1 1.418(3) . ?
S1T1 C1T1 1.816(3) . ?
C1T1 F3T1 1.313(2) . ?
C1T1 F2T1 1.313(2) . ?
C1T1 F1T1 1.314(2) . ?
S1TA O3TA 1.418(6) . ?
S1TA O1TA 1.418(6) . ?
S1TA O2TA 1.418(6) . ?
S1TA C1TA 1.816(8) . ?
C1TA F3TA 1.313(5) . ?
C1TA F1TA 1.313(5) . ?
C1TA F2TA 1.313(5) . ?
S1TB O1TB 1.400(7) . ?
S1TB O3TB 1.400(7) . ?
S1TB O2TB 1.400(7) . ?
S1TB C1TB 1.794(9) . ?
C1TB F3TB 1.297(7) . ?
C1TB F1TB 1.297(7) . ?
C1TB F2TB 1.297(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C61 C11 C21 119.9(8) . . ?
C31 C21 C11 119.4(9) . . ?
C21 C31 C41 121.0(8) . . ?
C51 C41 C31 118.3(11) . . ?
C61 C51 C41 121.8(10) . . ?
C51 C61 C11 119.5(7) . . ?
C51 C61 N11 117.6(8) . . ?
C11 C61 N11 122.9(8) . . ?
C71 N11 C61 128.5(7) . . ?
O11 C71 N11 124.7(6) . . ?
O11 C71 C81 118.0(7) . . ?
N11 C71 C81 117.3(7) . . ?
C71 O11 Cu1 114.4(4) . . ?
N21 C81 C71 110.3(6) . . ?
C91 N21 C81 111.7(6) . . ?
C91 N21 C171 110.9(5) . . ?
C81 N21 C171 111.2(6) . . ?
C91 N21 Cu1 109.8(4) . . ?
C81 N21 Cu1 106.3(4) . . ?
C171 N21 Cu1 106.7(4) . . ?
N21 C91 C101 109.4(5) . . ?
O21 C101 N31 127.2(8) . . ?
O21 C101 C91 120.9(7) . . ?
N31 C101 C91 111.9(6) . . ?
C101 O21 Cu1 101.8(5) . . ?
C101 N31 C111 126.7(7) . . ?
C161 C111 C121 122.0(9) . . ?
C161 C111 N31 124.0(8) . . ?
C121 C111 N31 114.0(9) . . ?
C131 C121 C111 120.6(12) . . ?
C121 C131 C141 117.0(11) . . ?
C151 C141 C131 121.2(11) . . ?
C141 C151 C161 119.0(14) . . ?
C111 C161 C151 119.9(12) . . ?
N21 C171 C181 116.4(6) . . ?
C171 C181 C191 107.1(6) . . ?
C201 C191 C181 113.2(7) . . ?
O31 C201 N41 124.6(7) . . ?
O31 C201 C191 124.7(8) . . ?
N41 C201 C191 110.7(7) . . ?
C201 N41 C211 124.6(7) . . ?
N41 C211 C231 110.8(7) . . ?
N41 C211 C221 111.3(8) . . ?
C231 C211 C221 115.6(8) . . ?
C281 C231 C241 119.2(8) . . ?
C281 C231 C211 124.0(9) . . ?
C241 C231 C211 116.8(8) . . ?
C251 C241 C231 121.6(8) . . ?
C241 C251 C261 122.0(11) . . ?
C271 C261 C251 116.6(10) . . ?
C261 C271 C281 123.1(9) . . ?
C231 C281 C271 117.4(11) . . ?
O11 Cu1 O12 179.4(2) . . ?
O11 Cu1 N22 94.8(2) . . ?
O12 Cu1 N22 84.6(2) . . ?
O11 Cu1 N21 84.7(2) . . ?
O12 Cu1 N21 95.9(2) . . ?
N22 Cu1 N21 177.5(3) . . ?
O11 Cu1 O22 81.9(3) . . ?
O12 Cu1 O22 98.0(2) . . ?
N22 Cu1 O22 73.9(2) . . ?
N21 Cu1 O22 103.6(2) . . ?
O11 Cu1 O21 97.7(2) . . ?
O12 Cu1 O21 82.3(2) . . ?
N22 Cu1 O21 109.0(2) . . ?
N21 Cu1 O21 73.5(2) . . ?
O22 Cu1 O21 177.10(19) . . ?
C22 C12 C62 118.3(10) . . ?
C12 C22 C32 120.9(10) . . ?
C42 C32 C22 119.2(8) . . ?
C32 C42 C52 121.1(10) . . ?
C62 C52 C42 120.2(10) . . ?
C52 C62 N12 118.2(8) . . ?
C52 C62 C12 120.0(8) . . ?
N12 C62 C12 121.8(8) . . ?
C72 N12 C62 129.3(7) . . ?
O12 C72 N12 123.4(6) . . ?
O12 C72 C82 118.7(7) . . ?
N12 C72 C82 117.7(7) . . ?
C72 O12 Cu1 113.4(4) . . ?
N22 C82 C72 108.0(6) . . ?
C92 N22 C172 112.4(5) . . ?
C92 N22 C82 108.9(5) . . ?
C172 N22 C82 111.4(5) . . ?
C92 N22 Cu1 110.0(4) . . ?
C172 N22 Cu1 108.4(4) . . ?
C82 N22 Cu1 105.5(4) . . ?
N22 C92 C102 108.7(5) . . ?
O22 C102 N32 124.2(7) . . ?
O22 C102 C92 121.1(6) . . ?
N32 C102 C92 114.5(6) . . ?
C102 O22 Cu1 102.6(5) . . ?
C102 N32 C112 126.9(6) . . ?
C162 C112 C122 119.7(8) . . ?
C162 C112 N32 122.0(7) . . ?
C122 C112 N32 118.3(8) . . ?
C132 C122 C112 121.3(9) . . ?
C142 C132 C122 118.2(9) . . ?
C132 C142 C152 122.4(10) . . ?
C162 C152 C142 119.0(11) . . ?
C152 C162 C112 119.3(9) . . ?
N22 C172 C182 117.3(6) . . ?
C192 C182 C172 108.7(6) . . ?
C182 C192 C202 113.7(6) . . ?
O32 C202 N42 122.9(6) . . ?
O32 C202 C192 123.0(7) . . ?
N42 C202 C192 114.1(7) . . ?
C202 N42 C212 120.6(6) . . ?
N42 C212 C222 108.6(6) . . ?
N42 C212 C232 110.6(6) . . ?
C222 C212 C232 109.0(7) . . ?
C242 C232 C282 117.5(8) . . ?
C242 C232 C212 123.1(7) . . ?
C282 C232 C212 119.4(8) . . ?
C232 C242 C252 121.4(9) . . ?
C262 C252 C242 119.9(11) . . ?
C252 C262 C272 120.2(9) . . ?
C282 C272 C262 119.3(8) . . ?
C272 C282 C232 121.8(9) . . ?
O2T1 S1T1 O1T1 115.5 . . ?
O2T1 S1T1 O3T1 115.5 . . ?
O1T1 S1T1 O3T1 115.5 . . ?
O2T1 S1T1 C1T1 102.4 . . ?
O1T1 S1T1 C1T1 102.4 . . ?
O3T1 S1T1 C1T1 102.4 . . ?
F3T1 C1T1 F2T1 107.0 . . ?
F3T1 C1T1 F1T1 107.0 . . ?
F2T1 C1T1 F1T1 106.9 . . ?
F3T1 C1T1 S1T1 111.9 . . ?
F2T1 C1T1 S1T1 111.9 . . ?
F1T1 C1T1 S1T1 111.9 . . ?
O3TA S1TA O1TA 115.5 . . ?
O3TA S1TA O2TA 115.5 . . ?
O1TA S1TA O2TA 115.5 . . ?
O3TA S1TA C1TA 102.4 . . ?
O1TA S1TA C1TA 102.4 . . ?
O2TA S1TA C1TA 102.4 . . ?
F3TA C1TA F1TA 107.0 . . ?
F3TA C1TA F2TA 107.0 . . ?
F1TA C1TA F2TA 107.0 . . ?
F3TA C1TA S1TA 111.9 . . ?
F1TA C1TA S1TA 111.9 . . ?
F2TA C1TA S1TA 111.9 . . ?
O1TB S1TB O3TB 115.5 . . ?
O1TB S1TB O2TB 115.5 . . ?
O3TB S1TB O2TB 115.5 . . ?
O1TB S1TB C1TB 102.4 . . ?
O3TB S1TB C1TB 102.4 . . ?
O2TB S1TB C1TB 102.4 . . ?
F3TB C1TB F1TB 107.0 . . ?
F3TB C1TB F2TB 107.0 . . ?
F1TB C1TB F2TB 107.0 . . ?
F3TB C1TB S1TB 111.9 . . ?
F1TB C1TB S1TB 111.9 . . ?
F2TB C1TB S1TB 111.9 . . ?

_refine_diff_density_max         0.808
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.137



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_i3BNi
_database_code_depnum_ccdc_archive 'CCDC 2178057'
loop_
_audit_author_name
_audit_author_address
'Berislav Peric'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2022-06-09 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C60 H68 N8 Ni O10 2+, 2(Cl O4 -), 4.35(C H3 N O2)'
_chemical_formula_sum            'C64.35 H81.05 Cl2 N12.35 Ni O26.70'
_chemical_formula_weight         1584.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.8136(3)
_cell_length_b                   14.3149(4)
_cell_length_c                   14.8173(5)
_cell_angle_alpha                114.840(3)
_cell_angle_beta                 110.408(3)
_cell_angle_gamma                95.136(2)
_cell_volume                     1874.20(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    136(11)
_cell_measurement_reflns_used    12235
_cell_measurement_theta_min      4.4410
_cell_measurement_theta_max      75.4700

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             829
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.778
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85781
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      136(11)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_reflns_number            18687
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.442
_diffrn_reflns_theta_max         75.861
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.589
_diffrn_reflns_point_group_measured_fraction_full 0.604
_reflns_number_total             9207
_reflns_number_gt                9000
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.204
_reflns_Friedel_fraction_max     0.200
_reflns_Friedel_fraction_full    0.218

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1095P)²+0.7810P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.008(16)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         9207
_refine_ls_number_parameters     1010
_refine_ls_number_restraints     283
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1466
_refine_ls_wR_factor_gt          0.1437
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.6565(5) 0.4227(4) 0.6536(4) 0.0377(9) Uani 1 1 d . . . . .
H11 H 0.596075 0.454122 0.622061 0.045 Uiso 1 1 calc R U . . .
C21 C 0.6481(6) 0.4063(5) 0.7380(5) 0.0478(12) Uani 1 1 d . . . . .
H21 H 0.582413 0.427588 0.763217 0.057 Uiso 1 1 calc R U . . .
C31 C 0.7366(6) 0.3589(4) 0.7838(4) 0.0468(11) Uani 1 1 d . . . . .
H31 H 0.730234 0.347813 0.839749 0.056 Uiso 1 1 calc R U . . .
C41 C 0.8340(6) 0.3279(5) 0.7476(5) 0.0491(12) Uani 1 1 d . . . . .
H41 H 0.893275 0.295958 0.779391 0.059 Uiso 1 1 calc R U . . .
C51 C 0.8455(5) 0.3433(4) 0.6649(4) 0.0397(9) Uani 1 1 d . . . . .
H51 H 0.911946 0.321794 0.640804 0.048 Uiso 1 1 calc R U . . .
C61 C 0.7559(4) 0.3917(3) 0.6171(4) 0.0320(8) Uani 1 1 d . . . . .
N11 N 0.7753(4) 0.4071(3) 0.5340(3) 0.0315(7) Uani 1 1 d D . . . .
H11N H 0.827(5) 0.380(4) 0.510(5) 0.036(14) Uiso 1 1 d D . . . .
C71 C 0.6948(4) 0.4365(3) 0.4657(3) 0.0256(7) Uani 1 1 d . . . . .
O11 O 0.5864(3) 0.4583(2) 0.4680(2) 0.0274(5) Uani 1 1 d . . . . .
C81 C 0.7420(4) 0.4417(3) 0.3828(4) 0.0295(8) Uani 1 1 d . . . . .
H81A H 0.838253 0.481351 0.420069 0.035 Uiso 1 1 calc R U . . .
H81B H 0.732606 0.369750 0.329196 0.035 Uiso 1 1 calc R U . . .
N21 N 0.6601(3) 0.4948(3) 0.3252(3) 0.0246(6) Uani 1 1 d . . . . .
C91 C 0.6093(4) 0.4304(3) 0.2049(3) 0.0302(8) Uani 1 1 d . . . . .
H91A H 0.681516 0.403364 0.187178 0.036 Uiso 1 1 calc R U . . .
H91B H 0.582470 0.474703 0.170823 0.036 Uiso 1 1 calc R U . . .
C101 C 0.4867(4) 0.3375(3) 0.1612(3) 0.0275(7) Uani 1 1 d . . . . .
O21 O 0.4247(3) 0.3382(2) 0.2177(2) 0.0301(6) Uani 1 1 d . . . . .
N31 N 0.4494(4) 0.2602(3) 0.0592(3) 0.0335(7) Uani 1 1 d D . . . .
H31N H 0.503(7) 0.253(6) 0.032(6) 0.06(2) Uiso 1 1 d D . . . .
C111 C 0.3250(5) 0.1744(3) -0.0038(3) 0.0345(9) Uani 1 1 d . . . . .
C121 C 0.3326(6) 0.0708(4) -0.0514(5) 0.0487(12) Uani 1 1 d . . . . .
H121 H 0.417412 0.056663 -0.040475 0.058 Uiso 1 1 calc R U . . .
C131 C 0.2122(7) -0.0128(5) -0.1162(6) 0.0630(17) Uani 1 1 d . . . . .
H131 H 0.216718 -0.083167 -0.147516 0.076 Uiso 1 1 calc R U . . .
C141 C 0.0864(7) 0.0079(5) -0.1343(6) 0.0641(16) Uani 1 1 d . . . . .
H141 H 0.006074 -0.048199 -0.179010 0.077 Uiso 1 1 calc R U . . .
C151 C 0.0799(6) 0.1112(5) -0.0863(5) 0.0552(14) Uani 1 1 d . . . . .
H151 H -0.005058 0.125283 -0.098671 0.066 Uiso 1 1 calc R U . . .
C161 C 0.1995(5) 0.1951(4) -0.0190(4) 0.0421(10) Uani 1 1 d . . . . .
H161 H 0.194882 0.265080 0.015630 0.050 Uiso 1 1 calc R U . . .
C171 C 0.7392(4) 0.6062(3) 0.3661(3) 0.0252(7) Uani 1 1 d . . . . .
H17A H 0.771763 0.645337 0.445391 0.030 Uiso 1 1 calc R U . . .
H17B H 0.677301 0.640973 0.335334 0.030 Uiso 1 1 calc R U . . .
C181 C 0.8625(4) 0.6147(3) 0.3386(4) 0.0293(8) Uani 1 1 d . . . . .
H18A H 0.929767 0.586297 0.374347 0.035 Uiso 1 1 calc R U . . .
H18B H 0.832788 0.573148 0.259780 0.035 Uiso 1 1 calc R U . . .
C191 C 0.9268(4) 0.7319(3) 0.3780(4) 0.0309(8) Uani 1 1 d . . . . .
H19A H 0.860927 0.757751 0.337487 0.037 Uiso 1 1 calc R U . . .
H19B H 0.947274 0.773770 0.455215 0.037 Uiso 1 1 calc R U . . .
C201 C 1.0575(4) 0.7490(3) 0.3633(4) 0.0296(8) Uani 1 1 d . . . . .
O31 O 1.1187(3) 0.6798(2) 0.3417(3) 0.0371(7) Uani 1 1 d . . . . .
N41 N 1.1051(4) 0.8477(3) 0.3802(4) 0.0338(8) Uani 1 1 d D . . . .
H41N H 1.049(5) 0.881(4) 0.378(5) 0.041(15) Uiso 1 1 d D . . . .
C211 C 1.2335(4) 0.8793(3) 0.3774(4) 0.0320(8) Uani 1 1 d . . . . .
H211 H 1.298194 0.847283 0.411433 0.038 Uiso 1 1 calc R U . . .
C221 C 1.2244(5) 0.8437(4) 0.2609(4) 0.0378(9) Uani 1 1 d . . . . .
H22A H 1.316351 0.849381 0.264803 0.045 Uiso 1 1 calc R U . . .
H22B H 1.172418 0.768870 0.213999 0.045 Uiso 1 1 calc R U . . .
C231 C 1.1589(5) 0.9069(4) 0.2086(4) 0.0356(8) Uani 1 1 d . . . . .
C241 C 1.0170(5) 0.8935(4) 0.1688(4) 0.0426(10) Uani 1 1 d . . . . .
H241 H 0.962414 0.844703 0.175109 0.051 Uiso 1 1 calc R U . . .
C251 C 0.9573(6) 0.9515(6) 0.1205(5) 0.0553(13) Uani 1 1 d . . . . .
H251 H 0.862709 0.940895 0.093768 0.066 Uiso 1 1 calc R U . . .
C261 C 1.0356(8) 1.0248(6) 0.1114(5) 0.0598(15) Uani 1 1 d . . . . .
H261 H 0.994204 1.064006 0.079186 0.072 Uiso 1 1 calc R U . . .
C271 C 1.1748(7) 1.0405(5) 0.1497(5) 0.0580(14) Uani 1 1 d . . . . .
H271 H 1.227494 1.089547 0.142403 0.070 Uiso 1 1 calc R U . . .
C281 C 1.2375(6) 0.9834(5) 0.1994(5) 0.0476(12) Uani 1 1 d . . . . .
H281 H 1.332316 0.995860 0.226859 0.057 Uiso 1 1 calc R U . . .
C291 C 1.2900(5) 0.9999(4) 0.4466(4) 0.0365(9) Uani 1 1 d . . . . .
O41 O 1.2270(4) 1.0595(3) 0.4805(3) 0.0478(8) Uani 1 1 d . . . . .
O51 O 1.4193(4) 1.0302(3) 0.4609(3) 0.0486(9) Uani 1 1 d . . . . .
C301 C 1.4827(7) 1.1439(5) 0.5189(7) 0.072(2) Uani 1 1 d . . . . .
H30A H 1.437906 1.174917 0.474725 0.108 Uiso 1 1 calc R U . . .
H30B H 1.578087 1.156995 0.533412 0.108 Uiso 1 1 calc R U . . .
H30C H 1.474468 1.175584 0.587139 0.108 Uiso 1 1 calc R U . . .
Ni1 Ni 0.47879(5) 0.49116(4) 0.34877(5) 0.02303(15) Uani 1 1 d . . . . .
C12 C 0.2964(5) 0.6151(4) 0.0816(4) 0.0370(9) Uani 1 1 d . . . . .
H12 H 0.375810 0.607153 0.125630 0.044 Uiso 1 1 calc R U . . .
C22 C 0.3033(6) 0.6715(4) 0.0257(5) 0.0455(11) Uani 1 1 d . . . . .
H22 H 0.388329 0.702778 0.033786 0.055 Uiso 1 1 calc R U . . .
C32 C 0.1850(7) 0.6818(5) -0.0417(5) 0.0586(15) Uani 1 1 d . . . . .
H32 H 0.190363 0.719775 -0.078662 0.070 Uiso 1 1 calc R U . . .
C42 C 0.0596(7) 0.6352(7) -0.0535(7) 0.072(2) Uani 1 1 d . . . . .
H42 H -0.019930 0.641929 -0.098638 0.086 Uiso 1 1 calc R U . . .
C52 C 0.0499(6) 0.5788(5) 0.0005(5) 0.0500(12) Uani 1 1 d . . . . .
H52 H -0.035689 0.546155 -0.009601 0.060 Uiso 1 1 calc R U . . .
C62 C 0.1683(5) 0.5707(3) 0.0701(4) 0.0319(8) Uani 1 1 d . . . . .
N12 N 0.1502(4) 0.5186(3) 0.1288(3) 0.0317(7) Uani 1 1 d D . . . .
H12N H 0.072(3) 0.498(5) 0.117(5) 0.040(15) Uiso 1 1 d D . . . .
C72 C 0.2433(4) 0.5055(3) 0.2057(3) 0.0266(7) Uani 1 1 d . . . . .
O12 O 0.3697(3) 0.5324(2) 0.2339(2) 0.0294(6) Uani 1 1 d . . . . .
C82 C 0.1862(4) 0.4488(3) 0.2555(3) 0.0283(7) Uani 1 1 d . . . . .
H82A H 0.111809 0.476043 0.268943 0.034 Uiso 1 1 calc R U . . .
H82B H 0.149181 0.372761 0.203667 0.034 Uiso 1 1 calc R U . . .
N22 N 0.2938(3) 0.4653(2) 0.3602(3) 0.0236(6) Uani 1 1 d . . . . .
C92 C 0.3025(4) 0.5615(3) 0.4565(3) 0.0279(7) Uani 1 1 d . . . . .
H92A H 0.319298 0.546473 0.517083 0.033 Uiso 1 1 calc R U . . .
H92B H 0.215397 0.578795 0.438670 0.033 Uiso 1 1 calc R U . . .
C102 C 0.4159(4) 0.6570(3) 0.4919(3) 0.0243(7) Uani 1 1 d . . . . .
O22 O 0.5115(3) 0.6457(2) 0.4638(2) 0.0280(5) Uani 1 1 d . . . . .
N32 N 0.4054(4) 0.7512(3) 0.5580(3) 0.0278(7) Uani 1 1 d D . . . .
H32N H 0.337(4) 0.756(5) 0.570(5) 0.032(13) Uiso 1 1 d D . . . .
C112 C 0.4998(4) 0.8546(3) 0.6143(3) 0.0299(8) Uani 1 1 d . . . . .
C122 C 0.4628(5) 0.9379(4) 0.6802(4) 0.0397(10) Uani 1 1 d . . . . .
H122 H 0.380164 0.924244 0.684934 0.048 Uiso 1 1 calc R U . . .
C132 C 0.5483(6) 1.0415(4) 0.7393(4) 0.0478(12) Uani 1 1 d . . . . .
H132 H 0.523131 1.097310 0.783473 0.057 Uiso 1 1 calc R U . . .
C142 C 0.6711(6) 1.0619(4) 0.7323(5) 0.0520(13) Uani 1 1 d . . . . .
H142 H 0.728849 1.131289 0.771733 0.062 Uiso 1 1 calc R U . . .
C152 C 0.7075(6) 0.9780(4) 0.6661(5) 0.0493(12) Uani 1 1 d . . . . .
H152 H 0.789979 0.991623 0.661210 0.059 Uiso 1 1 calc R U . . .
C162 C 0.6228(5) 0.8744(4) 0.6072(4) 0.0399(10) Uani 1 1 d . . . . .
H162 H 0.648176 0.818632 0.563288 0.048 Uiso 1 1 calc R U . . .
C172 C 0.2697(4) 0.3678(3) 0.3730(3) 0.0252(7) Uani 1 1 d . . . . .
H17C H 0.343285 0.379291 0.440350 0.030 Uiso 1 1 calc R U . . .
H17D H 0.274044 0.307420 0.312270 0.030 Uiso 1 1 calc R U . . .
C182 C 0.1331(4) 0.3391(3) 0.3763(3) 0.0276(7) Uani 1 1 d . . . . .
H18C H 0.058727 0.320870 0.306477 0.033 Uiso 1 1 calc R U . . .
H18D H 0.124899 0.400851 0.433299 0.033 Uiso 1 1 calc R U . . .
C192 C 0.1202(4) 0.2451(3) 0.3990(4) 0.0303(8) Uani 1 1 d . . . . .
H19C H 0.122351 0.181800 0.339827 0.036 Uiso 1 1 calc R U . . .
H19D H 0.196888 0.261407 0.466963 0.036 Uiso 1 1 calc R U . . .
C202 C -0.0131(4) 0.2238(3) 0.4081(3) 0.0290(8) Uani 1 1 d . . . . .
O32 O -0.0501(4) 0.2984(3) 0.4626(3) 0.0421(8) Uani 1 1 d . . . . .
N42 N -0.0894(4) 0.1224(3) 0.3539(3) 0.0296(7) Uani 1 1 d D . . . .
H42N H -0.066(7) 0.074(4) 0.318(5) 0.049(17) Uiso 1 1 d D . . . .
C212 C -0.2180(4) 0.0940(3) 0.3597(4) 0.0328(8) Uani 1 1 d . . . . .
H212 H -0.206668 0.141208 0.434409 0.039 Uiso 1 1 calc R U . . .
C222 C -0.3387(4) 0.1099(3) 0.2792(4) 0.0351(9) Uani 1 1 d . . . . .
H22C H -0.421108 0.090487 0.287115 0.042 Uiso 1 1 calc R U . . .
H22D H -0.320154 0.185257 0.299512 0.042 Uiso 1 1 calc R U . . .
C232 C -0.3654(5) 0.0455(4) 0.1603(4) 0.0371(9) Uani 1 1 d . . . . .
C242 C -0.4488(6) -0.0601(4) 0.0952(5) 0.0454(11) Uani 1 1 d . . . . .
H242 H -0.490359 -0.090780 0.125432 0.054 Uiso 1 1 calc R U . . .
C252 C -0.4705(7) -0.1190(5) -0.0119(5) 0.0544(13) Uani 1 1 d . . . . .
H252 H -0.525592 -0.189409 -0.053572 0.065 Uiso 1 1 calc R U . . .
C262 C -0.4097(7) -0.0734(5) -0.0593(5) 0.0554(14) Uani 1 1 d . . . . .
H262 H -0.423693 -0.113074 -0.132110 0.067 Uiso 1 1 calc R U . . .
C272 C -0.3288(6) 0.0314(5) 0.0046(5) 0.0525(13) Uani 1 1 d . . . . .
H272 H -0.289506 0.063141 -0.025976 0.063 Uiso 1 1 calc R U . . .
C282 C -0.3057(5) 0.0888(4) 0.1121(5) 0.0440(11) Uani 1 1 d . . . . .
H282 H -0.248722 0.158612 0.154175 0.053 Uiso 1 1 calc R U . . .
C292 C -0.2437(4) -0.0193(4) 0.3408(4) 0.0344(9) Uani 1 1 d . . . . .
O42 O -0.1803(4) -0.0806(3) 0.3091(4) 0.0495(9) Uani 1 1 d . . . . .
O52 O -0.3506(3) -0.0427(3) 0.3610(3) 0.0367(7) Uani 1 1 d . . . . .
C302 C -0.3805(5) -0.1473(4) 0.3522(5) 0.0433(11) Uani 1 1 d . . . . .
H30D H -0.411901 -0.201358 0.276986 0.065 Uiso 1 1 calc R U . . .
H30E H -0.450533 -0.153787 0.376708 0.065 Uiso 1 1 calc R U . . .
H30F H -0.298796 -0.156226 0.397174 0.065 Uiso 1 1 calc R U . . .
Cl1 Cl 0.82269(10) 0.32674(8) 0.05094(8) 0.0359(2) Uani 1 1 d . . . . .
O1P1 O 0.8544(4) 0.3229(4) 0.1517(4) 0.0569(10) Uani 1 1 d . . . . .
O2P1 O 0.8570(4) 0.4378(3) 0.0791(3) 0.0447(8) Uani 1 1 d . . . . .
O3P1 O 0.6777(3) 0.2795(3) -0.0183(3) 0.0439(8) Uani 1 1 d . . . . .
O4P1 O 0.8990(5) 0.2755(4) -0.0062(5) 0.0737(15) Uani 1 1 d . . . . .
Cl2 Cl 0.10267(13) 0.69472(11) 0.64111(10) 0.0512(3) Uani 1 1 d . . . . .
O1P2 O 0.1695(5) 0.7568(4) 0.6086(4) 0.0622(11) Uani 1 1 d . . . . .
O2P2 O 0.0706(5) 0.5839(4) 0.5643(4) 0.0716(13) Uani 1 1 d . . . . .
O3P2 O -0.0205(7) 0.7224(7) 0.6369(7) 0.109(2) Uani 1 1 d . . . . .
O4P2 O 0.1881(10) 0.7162(5) 0.7471(5) 0.113(3) Uani 1 1 d . . . . .
N1N1 N 0.6990(6) 0.7052(5) 0.7809(4) 0.0670(14) Uani 1 1 d D . . . .
O1N1 O 0.7429(7) 0.7077(7) 0.8677(5) 0.108(2) Uani 1 1 d D . . . .
O2N1 O 0.5776(6) 0.6835(7) 0.7234(5) 0.101(2) Uani 1 1 d D . . . .
C1N1 C 0.7871(10) 0.7080(9) 0.7299(9) 0.100(3) Uani 1 1 d D . . . .
H1N1 H 0.736312 0.705499 0.660931 0.150 Uiso 1 1 calc R U . . .
H1N2 H 0.860912 0.773003 0.776842 0.150 Uiso 1 1 calc R U . . .
H1N3 H 0.824018 0.647553 0.717377 0.150 Uiso 1 1 calc R U . . .
N1N2 N 0.3240(9) 0.5099(12) 0.7265(6) 0.152(5) Uani 1 1 d D . . . .
O1N2 O 0.4072(11) 0.5736(10) 0.8204(7) 0.169(4) Uani 1 1 d D U . . .
O2N2 O 0.3534(8) 0.4766(9) 0.6510(6) 0.133(4) Uani 1 1 d D . . . .
C1N2 C 0.1905(10) 0.4752(10) 0.7129(11) 0.125(5) Uani 1 1 d D . . . .
H1N4 H 0.186037 0.510559 0.782457 0.188 Uiso 1 1 calc R U . . .
H1N5 H 0.127636 0.492062 0.661627 0.188 Uiso 1 1 calc R U . . .
H1N6 H 0.166321 0.399129 0.685320 0.188 Uiso 1 1 calc R U . . .
N1N3 N 0.6291(8) 0.5850(5) 0.0486(5) 0.0724(19) Uani 0.941(11) 1 d D U P . .
O1N3 O 0.5665(14) 0.4952(8) -0.0251(8) 0.177(6) Uani 0.941(11) 1 d D . P . .
O2N3 O 0.6186(5) 0.6240(4) 0.1336(4) 0.0610(14) Uani 0.941(11) 1 d D U P . .
C1N3 C 0.725(2) 0.6437(12) 0.0343(15) 0.185(9) Uani 0.941(11) 1 d D U P . .
H1N7 H 0.721140 0.602185 -0.037445 0.278 Uiso 0.941(11) 1 calc R U P . .
H1N8 H 0.702862 0.709198 0.041136 0.278 Uiso 0.941(11) 1 calc R U P . .
H1N9 H 0.815114 0.659760 0.089301 0.278 Uiso 0.941(11) 1 calc R U P . .
N1N4 N 0.0413(6) 0.0790(5) 0.6203(5) 0.0677(15) Uani 1 1 d D U . . .
O1N4 O 0.0326(12) 0.1677(7) 0.6399(11) 0.185(6) Uani 1 1 d D U . . .
O2N4 O -0.0468(9) 0.0009(7) 0.5495(8) 0.144(4) Uani 1 1 d D U . . .
C1N4 C 0.1696(10) 0.0697(11) 0.6788(7) 0.140(5) Uani 1 1 d D U . . .
H1NX H 0.230195 0.139808 0.733477 0.210 Uiso 1 1 calc R U . . .
H1NY H 0.157665 0.028741 0.713896 0.210 Uiso 1 1 calc R U . . .
H1NZ H 0.208363 0.034265 0.628735 0.210 Uiso 1 1 calc R U . . .
N1N5 N 0.3458(15) 0.3098(10) 0.8170(10) 0.072(4) Uani 0.409(11) 1 d D U P . .
O1N5 O 0.3962(16) 0.2470(12) 0.8412(12) 0.090(5) Uani 0.409(11) 1 d D U P . .
O2N5 O 0.3401(16) 0.3182(12) 0.7383(10) 0.092(5) Uani 0.409(11) 1 d D U P . .
C1N5 C 0.283(2) 0.3698(16) 0.8807(17) 0.084(6) Uani 0.409(11) 1 d D U P . .
H1NA H 0.296311 0.354505 0.940055 0.127 Uiso 0.409(11) 1 calc R U P . .
H1NB H 0.322727 0.444809 0.909989 0.127 Uiso 0.409(11) 1 calc R U P . .
H1NC H 0.186252 0.351265 0.835649 0.127 Uiso 0.409(11) 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 C61 1.391(6) . ?
C11 C21 1.395(6) . ?
C21 C31 1.375(8) . ?
C31 C41 1.368(8) . ?
C41 C51 1.377(7) . ?
C51 C61 1.405(6) . ?
C61 N11 1.417(5) . ?
N11 C71 1.329(5) . ?
C71 O11 1.247(5) . ?
C71 C81 1.511(5) . ?
O11 Ni1 2.015(3) . ?
C81 N21 1.492(5) . ?
N21 C91 1.475(5) . ?
N21 C171 1.492(5) . ?
N21 Ni1 2.107(3) . ?
C91 C101 1.519(5) . ?
C101 O21 1.241(5) . ?
C101 N31 1.327(5) . ?
O21 Ni1 2.077(3) . ?
N31 C111 1.433(6) . ?
C111 C121 1.374(7) . ?
C111 C161 1.377(7) . ?
C121 C131 1.389(8) . ?
C131 C141 1.377(10) . ?
C141 C151 1.366(9) . ?
C151 C161 1.388(7) . ?
C171 C181 1.534(5) . ?
C181 C191 1.524(5) . ?
C191 C201 1.516(5) . ?
C201 O31 1.233(5) . ?
C201 N41 1.346(5) . ?
N41 C211 1.441(5) . ?
C211 C291 1.513(6) . ?
C211 C221 1.543(6) . ?
C221 C231 1.497(7) . ?
C231 C241 1.400(7) . ?
C231 C281 1.407(7) . ?
C241 C251 1.376(8) . ?
C251 C261 1.369(10) . ?
C261 C271 1.369(10) . ?
C271 C281 1.387(9) . ?
C291 O41 1.194(6) . ?
C291 O51 1.340(6) . ?
O51 C301 1.439(7) . ?
Ni1 O22 2.048(3) . ?
Ni1 O12 2.051(3) . ?
Ni1 N22 2.080(3) . ?
C12 C22 1.391(6) . ?
C12 C62 1.393(6) . ?
C22 C32 1.387(9) . ?
C32 C42 1.375(10) . ?
C42 C52 1.374(8) . ?
C52 C62 1.386(7) . ?
C62 N12 1.410(5) . ?
N12 C72 1.327(6) . ?
C72 O12 1.250(5) . ?
C72 C82 1.522(5) . ?
C82 N22 1.484(5) . ?
N22 C92 1.474(5) . ?
N22 C172 1.498(4) . ?
C92 C102 1.515(5) . ?
C102 O22 1.242(5) . ?
C102 N32 1.336(5) . ?
N32 C112 1.424(5) . ?
C112 C162 1.384(7) . ?
C112 C122 1.384(6) . ?
C122 C132 1.387(7) . ?
C132 C142 1.381(9) . ?
C142 C152 1.387(9) . ?
C152 C162 1.382(6) . ?
C172 C182 1.521(5) . ?
C182 C192 1.524(5) . ?
C192 C202 1.510(5) . ?
C202 O32 1.236(5) . ?
C202 N42 1.334(5) . ?
N42 C212 1.455(5) . ?
C212 C292 1.506(6) . ?
C212 C222 1.540(6) . ?
C222 C232 1.506(7) . ?
C232 C282 1.390(7) . ?
C232 C242 1.397(7) . ?
C242 C252 1.366(9) . ?
C252 C262 1.408(9) . ?
C262 C272 1.381(10) . ?
C272 C282 1.365(9) . ?
C292 O42 1.203(6) . ?
C292 O52 1.341(5) . ?
O52 C302 1.443(5) . ?
Cl1 O4P1 1.418(4) . ?
Cl1 O1P1 1.437(4) . ?
Cl1 O2P1 1.438(4) . ?
Cl1 O3P1 1.440(3) . ?
Cl2 O4P2 1.395(6) . ?
Cl2 O3P2 1.412(6) . ?
Cl2 O1P2 1.426(4) . ?
Cl2 O2P2 1.429(5) . ?
N1N1 O1N1 1.190(7) . ?
N1N1 O2N1 1.213(7) . ?
N1N1 C1N1 1.415(8) . ?
N1N2 O2N2 1.187(8) . ?
N1N2 O1N2 1.221(8) . ?
N1N2 C1N2 1.398(9) . ?
N1N3 O2N3 1.197(6) . ?
N1N3 O1N3 1.205(8) . ?
N1N3 C1N3 1.401(8) . ?
N1N4 O2N4 1.177(7) . ?
N1N4 O1N4 1.197(8) . ?
N1N4 C1N4 1.409(8) . ?
N1N5 O2N5 1.202(9) . ?
N1N5 O1N5 1.207(9) . ?
N1N5 C1N5 1.402(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C61 C11 C21 119.6(4) . . ?
C31 C21 C11 120.1(5) . . ?
C41 C31 C21 120.4(5) . . ?
C31 C41 C51 121.0(5) . . ?
C41 C51 C61 119.5(5) . . ?
C11 C61 C51 119.4(4) . . ?
C11 C61 N11 124.1(4) . . ?
C51 C61 N11 116.5(4) . . ?
C71 N11 C61 128.6(4) . . ?
O11 C71 N11 123.3(4) . . ?
O11 C71 C81 121.0(4) . . ?
N11 C71 C81 115.7(3) . . ?
C71 O11 Ni1 114.7(2) . . ?
N21 C81 C71 111.2(3) . . ?
C91 N21 C171 111.1(3) . . ?
C91 N21 C81 111.2(3) . . ?
C171 N21 C81 111.8(3) . . ?
C91 N21 Ni1 103.4(2) . . ?
C171 N21 Ni1 111.9(2) . . ?
C81 N21 Ni1 107.1(2) . . ?
N21 C91 C101 109.3(3) . . ?
O21 C101 N31 123.6(4) . . ?
O21 C101 C91 120.7(4) . . ?
N31 C101 C91 115.6(3) . . ?
C101 O21 Ni1 110.2(2) . . ?
C101 N31 C111 124.6(3) . . ?
C121 C111 C161 120.3(4) . . ?
C121 C111 N31 118.9(4) . . ?
C161 C111 N31 120.8(4) . . ?
C111 C121 C131 119.3(5) . . ?
C141 C131 C121 120.5(5) . . ?
C151 C141 C131 119.8(5) . . ?
C141 C151 C161 120.3(5) . . ?
C111 C161 C151 119.8(5) . . ?
N21 C171 C181 115.1(3) . . ?
C191 C181 C171 109.3(3) . . ?
C201 C191 C181 112.8(3) . . ?
O31 C201 N41 122.1(4) . . ?
O31 C201 C191 123.2(4) . . ?
N41 C201 C191 114.6(3) . . ?
C201 N41 C211 121.5(3) . . ?
N41 C211 C291 108.6(4) . . ?
N41 C211 C221 114.5(4) . . ?
C291 C211 C221 109.9(3) . . ?
C231 C221 C211 114.5(4) . . ?
C241 C231 C281 117.4(5) . . ?
C241 C231 C221 121.1(4) . . ?
C281 C231 C221 121.5(5) . . ?
C251 C241 C231 120.9(5) . . ?
C261 C251 C241 120.7(6) . . ?
C271 C261 C251 120.2(6) . . ?
C261 C271 C281 120.2(6) . . ?
C271 C281 C231 120.7(5) . . ?
O41 C291 O51 125.0(4) . . ?
O41 C291 C211 124.9(4) . . ?
O51 C291 C211 110.1(4) . . ?
C291 O51 C301 116.0(5) . . ?
O11 Ni1 O22 90.67(12) . . ?
O11 Ni1 O12 176.90(13) . . ?
O22 Ni1 O12 86.27(12) . . ?
O11 Ni1 O21 96.69(12) . . ?
O22 Ni1 O21 172.30(13) . . ?
O12 Ni1 O21 86.35(12) . . ?
O11 Ni1 N22 95.86(12) . . ?
O22 Ni1 N22 84.00(12) . . ?
O12 Ni1 N22 83.32(12) . . ?
O21 Ni1 N22 92.99(12) . . ?
O11 Ni1 N21 82.65(12) . . ?
O22 Ni1 N21 103.56(12) . . ?
O12 Ni1 N21 98.55(12) . . ?
O21 Ni1 N21 79.71(12) . . ?
N22 Ni1 N21 172.29(13) . . ?
C22 C12 C62 118.7(5) . . ?
C32 C22 C12 120.9(5) . . ?
C42 C32 C22 119.3(5) . . ?
C52 C42 C32 121.1(6) . . ?
C42 C52 C62 119.7(5) . . ?
C52 C62 C12 120.4(4) . . ?
C52 C62 N12 116.2(4) . . ?
C12 C62 N12 123.4(4) . . ?
C72 N12 C62 129.7(4) . . ?
O12 C72 N12 124.0(4) . . ?
O12 C72 C82 120.5(4) . . ?
N12 C72 C82 115.4(3) . . ?
C72 O12 Ni1 112.3(2) . . ?
N22 C82 C72 111.4(3) . . ?
C92 N22 C82 112.4(3) . . ?
C92 N22 C172 110.8(3) . . ?
C82 N22 C172 110.2(3) . . ?
C92 N22 Ni1 107.2(2) . . ?
C82 N22 Ni1 105.7(2) . . ?
C172 N22 Ni1 110.4(2) . . ?
N22 C92 C102 111.9(3) . . ?
O22 C102 N32 124.4(3) . . ?
O22 C102 C92 121.5(3) . . ?
N32 C102 C92 114.1(3) . . ?
C102 O22 Ni1 112.2(2) . . ?
C102 N32 C112 128.8(4) . . ?
C162 C112 C122 120.1(4) . . ?
C162 C112 N32 124.1(4) . . ?
C122 C112 N32 115.9(4) . . ?
C112 C122 C132 120.3(5) . . ?
C142 C132 C122 119.9(5) . . ?
C132 C142 C152 119.5(5) . . ?
C162 C152 C142 120.9(5) . . ?
C152 C162 C112 119.4(5) . . ?
N22 C172 C182 114.2(3) . . ?
C172 C182 C192 111.6(3) . . ?
C202 C192 C182 109.6(3) . . ?
O32 C202 N42 121.8(4) . . ?
O32 C202 C192 120.7(4) . . ?
N42 C202 C192 117.4(3) . . ?
C202 N42 C212 121.3(3) . . ?
N42 C212 C292 108.4(3) . . ?
N42 C212 C222 112.4(4) . . ?
C292 C212 C222 112.4(4) . . ?
C232 C222 C212 114.2(4) . . ?
C282 C232 C242 117.7(5) . . ?
C282 C232 C222 120.9(4) . . ?
C242 C232 C222 121.4(4) . . ?
C252 C242 C232 121.2(5) . . ?
C242 C252 C262 120.2(6) . . ?
C272 C262 C252 118.6(6) . . ?
C282 C272 C262 120.7(5) . . ?
C272 C282 C232 121.6(5) . . ?
O42 C292 O52 125.0(4) . . ?
O42 C292 C212 125.1(4) . . ?
O52 C292 C212 109.9(3) . . ?
C292 O52 C302 115.2(3) . . ?
O4P1 Cl1 O1P1 113.2(3) . . ?
O4P1 Cl1 O2P1 107.8(3) . . ?
O1P1 Cl1 O2P1 107.3(2) . . ?
O4P1 Cl1 O3P1 110.3(3) . . ?
O1P1 Cl1 O3P1 109.1(2) . . ?
O2P1 Cl1 O3P1 109.0(2) . . ?
O4P2 Cl2 O3P2 111.0(5) . . ?
O4P2 Cl2 O1P2 109.8(4) . . ?
O3P2 Cl2 O1P2 107.5(4) . . ?
O4P2 Cl2 O2P2 110.7(4) . . ?
O3P2 Cl2 O2P2 109.1(4) . . ?
O1P2 Cl2 O2P2 108.6(3) . . ?
O1N1 N1N1 O2N1 123.8(7) . . ?
O1N1 N1N1 C1N1 119.8(6) . . ?
O2N1 N1N1 C1N1 115.4(6) . . ?
O2N2 N1N2 O1N2 123.0(9) . . ?
O2N2 N1N2 C1N2 121.2(8) . . ?
O1N2 N1N2 C1N2 115.8(8) . . ?
O2N3 N1N3 O1N3 123.9(7) . . ?
O2N3 N1N3 C1N3 119.1(7) . . ?
O1N3 N1N3 C1N3 116.9(7) . . ?
O2N4 N1N4 O1N4 123.5(8) . . ?
O2N4 N1N4 C1N4 119.2(8) . . ?
O1N4 N1N4 C1N4 116.9(8) . . ?
O2N5 N1N5 O1N5 123.4(10) . . ?
O2N5 N1N5 C1N5 119.4(9) . . ?
O1N5 N1N5 C1N5 117.0(9) . . ?

_refine_diff_density_max         0.880
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.064


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_i3BCu
_database_code_depnum_ccdc_archive 'CCDC 2178056'
loop_
_audit_author_name
_audit_author_address
'Berislav Peric'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2022-06-09 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C60 H68 Cu N8 O10 2+, 2(Cl O4 -), 4(C H3 N O2)'
_chemical_formula_sum            'C64 H80 Cl2 Cu N12 O26'
_chemical_formula_weight         1567.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.6841(2)
_cell_length_b                   24.5941(5)
_cell_length_c                   14.2949(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.679(2)
_cell_angle_gamma                90
_cell_volume                     3691.16(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(3)
_cell_measurement_reflns_used    12288
_cell_measurement_theta_min      3.1530
_cell_measurement_theta_max      75.3940

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             1638
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.828
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58681
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(3)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_reflns_number            22123
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.146
_diffrn_reflns_theta_max         75.951
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_point_group_measured_fraction_full 0.826
_reflns_number_total             12247
_reflns_number_gt                11668
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.577
_reflns_Friedel_fraction_max     0.596
_reflns_Friedel_fraction_full    0.647

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1441P)²+4.0352P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.00(3)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         12247
_refine_ls_number_parameters     1024
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_ref         0.2111
_refine_ls_wR_factor_gt          0.2077
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.7826(6) 0.2815(3) 0.5723(4) 0.0308(12) Uani 1 1 d . . . . .
H11 H 0.754842 0.292958 0.627007 0.037 Uiso 1 1 calc R U . . .
C21 C 0.7267(6) 0.2372(3) 0.5211(5) 0.0357(14) Uani 1 1 d . . . . .
H21 H 0.661192 0.218658 0.542091 0.043 Uiso 1 1 calc R U . . .
C31 C 0.7666(6) 0.2199(3) 0.4390(5) 0.0360(14) Uani 1 1 d . . . . .
H31 H 0.727385 0.190489 0.404583 0.043 Uiso 1 1 calc R U . . .
C41 C 0.8661(6) 0.2472(3) 0.4086(4) 0.0333(13) Uani 1 1 d . . . . .
H41 H 0.893453 0.235955 0.353603 0.040 Uiso 1 1 calc R U . . .
C51 C 0.9242(6) 0.2908(3) 0.4595(4) 0.0309(12) Uani 1 1 d . . . . .
H51 H 0.991850 0.308335 0.439797 0.037 Uiso 1 1 calc R U . . .
C61 C 0.8817(5) 0.3085(3) 0.5403(4) 0.0265(11) Uani 1 1 d . . . . .
N11 N 0.9428(5) 0.3549(2) 0.5874(4) 0.0282(10) Uani 1 1 d D . . . .
H11N H 1.010(5) 0.364(4) 0.575(6) 0.04(2) Uiso 1 1 d D . . . .
C71 C 0.8958(6) 0.3905(3) 0.6398(4) 0.0267(11) Uani 1 1 d . . . . .
O11 O 0.7888(4) 0.38675(19) 0.6636(3) 0.0290(9) Uani 1 1 d . . . . .
C81 C 0.9769(5) 0.4405(3) 0.6711(4) 0.0309(12) Uani 1 1 d . . . . .
H81A H 1.066002 0.430205 0.687387 0.037 Uiso 1 1 calc R U . . .
H81B H 0.967502 0.466702 0.619650 0.037 Uiso 1 1 calc R U . . .
N21 N 0.9356(5) 0.4645(2) 0.7540(4) 0.0296(11) Uani 1 1 d . . . . .
C91 C 0.9536(6) 0.5242(3) 0.7553(5) 0.0329(13) Uani 1 1 d . . . . .
H91A H 1.036213 0.532673 0.740092 0.040 Uiso 1 1 calc R U . . .
H91B H 0.952261 0.537879 0.818823 0.040 Uiso 1 1 calc R U . . .
C101 C 0.8496(6) 0.5528(3) 0.6839(5) 0.0323(13) Uani 1 1 d . . . . .
O21 O 0.7525(5) 0.5281(2) 0.6459(4) 0.0377(11) Uani 1 1 d . . . . .
N31 N 0.8722(5) 0.6052(2) 0.6748(5) 0.0370(13) Uani 1 1 d D . . . .
H31N H 0.939(4) 0.617(3) 0.701(5) 0.023(18) Uiso 1 1 d D . . . .
C111 C 0.7830(6) 0.6454(3) 0.6330(5) 0.0343(13) Uani 1 1 d . . . . .
C121 C 0.8242(7) 0.6870(3) 0.5808(6) 0.0441(16) Uani 1 1 d . . . . .
H121 H 0.906177 0.685971 0.567507 0.053 Uiso 1 1 calc R U . . .
C131 C 0.7443(8) 0.7300(4) 0.5482(7) 0.052(2) Uani 1 1 d . . . . .
H131 H 0.773335 0.757902 0.513891 0.063 Uiso 1 1 calc R U . . .
C141 C 0.6210(8) 0.7317(4) 0.5662(7) 0.054(2) Uani 1 1 d . . . . .
H141 H 0.567328 0.760567 0.544291 0.064 Uiso 1 1 calc R U . . .
C151 C 0.5794(7) 0.6898(4) 0.6173(7) 0.052(2) Uani 1 1 d . . . . .
H151 H 0.496776 0.690435 0.629210 0.062 Uiso 1 1 calc R U . . .
C161 C 0.6593(7) 0.6468(3) 0.6511(6) 0.0438(17) Uani 1 1 d . . . . .
H161 H 0.630305 0.619038 0.685761 0.053 Uiso 1 1 calc R U . . .
C171 C 1.0014(5) 0.4404(3) 0.8455(4) 0.0304(12) Uani 1 1 d . . . . .
H17A H 0.993321 0.401174 0.840442 0.037 Uiso 1 1 calc R U . . .
H17B H 0.956692 0.451980 0.895197 0.037 Uiso 1 1 calc R U . . .
C181 C 1.1441(5) 0.4542(3) 0.8776(4) 0.0320(12) Uani 1 1 d . . . . .
H18A H 1.191937 0.442079 0.830092 0.038 Uiso 1 1 calc R U . . .
H18B H 1.155054 0.493200 0.885349 0.038 Uiso 1 1 calc R U . . .
C191 C 1.1921(7) 0.4257(4) 0.9716(5) 0.0418(16) Uani 1 1 d . . . . .
H19A H 1.138777 0.435916 1.016752 0.050 Uiso 1 1 calc R U . . .
H19B H 1.184343 0.386703 0.961968 0.050 Uiso 1 1 calc R U . . .
C201 C 1.3292(6) 0.4393(3) 1.0133(4) 0.0338(13) Uani 1 1 d . . . . .
O31 O 1.4103(4) 0.4511(3) 0.9650(3) 0.0449(12) Uani 1 1 d . . . . .
N41 N 1.3587(5) 0.4352(3) 1.1089(4) 0.0377(14) Uani 1 1 d D . . . .
H41N H 1.306(6) 0.429(3) 1.142(5) 0.028(19) Uiso 1 1 d D . . . .
C211 C 1.4894(6) 0.4392(3) 1.1604(5) 0.0357(14) Uani 1 1 d . . . . .
H211 H 1.545425 0.424123 1.119865 0.043 Uiso 1 1 calc R U . . .
C221 C 1.5318(6) 0.4984(3) 1.1857(5) 0.0388(15) Uani 1 1 d . . . . .
H22A H 1.624030 0.499051 1.202198 0.047 Uiso 1 1 calc R U . . .
H22B H 1.507199 0.520628 1.129288 0.047 Uiso 1 1 calc R U . . .
C231 C 1.4796(6) 0.5241(3) 1.2655(5) 0.0377(14) Uani 1 1 d . . . . .
C241 C 1.3534(7) 0.5436(3) 1.2527(6) 0.0420(15) Uani 1 1 d . . . . .
H241 H 1.300875 0.539581 1.193534 0.050 Uiso 1 1 calc R U . . .
C251 C 1.3057(8) 0.5682(4) 1.3242(7) 0.0519(19) Uani 1 1 d . . . . .
H251 H 1.222032 0.580594 1.313377 0.062 Uiso 1 1 calc R U . . .
C261 C 1.3831(9) 0.5748(4) 1.4140(7) 0.054(2) Uani 1 1 d . . . . .
H261 H 1.351237 0.591439 1.463081 0.065 Uiso 1 1 calc R U . . .
C271 C 1.5077(8) 0.5562(3) 1.4289(6) 0.0465(17) Uani 1 1 d . . . . .
H271 H 1.560030 0.560924 1.487961 0.056 Uiso 1 1 calc R U . . .
C281 C 1.5547(7) 0.5306(3) 1.3559(6) 0.0402(15) Uani 1 1 d . . . . .
H281 H 1.637835 0.517511 1.367373 0.048 Uiso 1 1 calc R U . . .
C291 C 1.5018(7) 0.4043(3) 1.2487(5) 0.0371(14) Uani 1 1 d . . . . .
O41 O 1.4153(5) 0.3815(3) 1.2758(4) 0.0498(14) Uani 1 1 d . . . . .
O51 O 1.6226(5) 0.4035(3) 1.2941(4) 0.0443(12) Uani 1 1 d . . . . .
C301 C 1.6491(9) 0.3724(4) 1.3807(6) 0.058(2) Uani 1 1 d . . . . .
H30A H 1.606932 0.388716 1.427415 0.087 Uiso 1 1 calc R U . . .
H30B H 1.739271 0.371772 1.404155 0.087 Uiso 1 1 calc R U . . .
H30C H 1.618676 0.335864 1.368346 0.087 Uiso 1 1 calc R U . . .
Cu1 Cu 0.74752(7) 0.44692(4) 0.74196(6) 0.0271(2) Uani 1 1 d . . . . .
C12 C 0.7431(8) 0.6065(4) 0.9274(8) 0.058(2) Uani 1 1 d . . . . .
H12 H 0.783213 0.589999 0.882303 0.069 Uiso 1 1 calc R U . . .
C22 C 0.8021(9) 0.6483(4) 0.9825(9) 0.066(3) Uani 1 1 d . . . . .
H22 H 0.882086 0.659961 0.974050 0.079 Uiso 1 1 calc R U . . .
C32 C 0.7455(10) 0.6731(4) 1.0495(7) 0.058(2) Uani 1 1 d . . . . .
H32 H 0.786318 0.701129 1.086818 0.070 Uiso 1 1 calc R U . . .
C42 C 0.6262(12) 0.6554(4) 1.0606(7) 0.063(3) Uani 1 1 d . . . . .
H42 H 0.586603 0.671934 1.105923 0.076 Uiso 1 1 calc R U . . .
C52 C 0.5643(10) 0.6135(4) 1.0053(6) 0.053(2) Uani 1 1 d . . . . .
H52 H 0.483768 0.602168 1.012937 0.063 Uiso 1 1 calc R U . . .
C62 C 0.6237(7) 0.5890(3) 0.9393(4) 0.0358(14) Uani 1 1 d . . . . .
N12 N 0.5543(5) 0.5472(3) 0.8817(4) 0.0345(12) Uani 1 1 d D . . . .
H12N H 0.478(3) 0.546(3) 0.878(5) 0.020(16) Uiso 1 1 d D . . . .
C72 C 0.5971(6) 0.5097(3) 0.8306(4) 0.0289(12) Uani 1 1 d . . . . .
O12 O 0.7139(4) 0.5034(2) 0.8308(3) 0.0328(10) Uani 1 1 d . . . . .
C82 C 0.4981(6) 0.4758(3) 0.7675(5) 0.0355(14) Uani 1 1 d . . . . .
H82A H 0.444321 0.458230 0.806291 0.043 Uiso 1 1 calc R U . . .
H82B H 0.444591 0.499317 0.722435 0.043 Uiso 1 1 calc R U . . .
N22 N 0.5555(4) 0.4339(2) 0.7149(3) 0.0271(10) Uani 1 1 d . . . . .
C92 C 0.5306(7) 0.3785(3) 0.7476(5) 0.0370(14) Uani 1 1 d . . . . .
H92A H 0.554792 0.351852 0.704204 0.044 Uiso 1 1 calc R U . . .
H92B H 0.440246 0.374315 0.747453 0.044 Uiso 1 1 calc R U . . .
C102 C 0.6057(6) 0.3683(3) 0.8480(5) 0.0314(13) Uani 1 1 d . . . . .
O22 O 0.7118(4) 0.3896(2) 0.8721(3) 0.0355(10) Uani 1 1 d . . . . .
N32 N 0.5472(5) 0.3357(3) 0.9002(4) 0.0346(12) Uani 1 1 d D . . . .
H32N H 0.480(4) 0.327(3) 0.870(4) 0.019(16) Uiso 1 1 d D . . . .
C112 C 0.5861(7) 0.3162(3) 0.9943(5) 0.0365(14) Uani 1 1 d . . . . .
C122 C 0.5034(8) 0.2816(4) 1.0279(6) 0.050(2) Uani 1 1 d . . . . .
H122 H 0.425694 0.273014 0.989641 0.060 Uiso 1 1 calc R U . . .
C132 C 0.5354(10) 0.2594(6) 1.1193(7) 0.073(3) Uani 1 1 d . . . . .
H132 H 0.480461 0.235452 1.141738 0.087 Uiso 1 1 calc R U . . .
C142 C 0.6515(10) 0.2738(6) 1.1762(7) 0.069(3) Uani 1 1 d . . . . .
H142 H 0.673236 0.259810 1.237477 0.083 Uiso 1 1 calc R U . . .
C152 C 0.7339(9) 0.3085(5) 1.1427(6) 0.061(2) Uani 1 1 d . . . . .
H152 H 0.810868 0.317672 1.181442 0.073 Uiso 1 1 calc R U . . .
C162 C 0.7032(8) 0.3300(4) 1.0517(5) 0.0446(17) Uani 1 1 d . . . . .
H162 H 0.759316 0.353296 1.028954 0.054 Uiso 1 1 calc R U . . .
C172 C 0.5080(5) 0.4384(3) 0.6101(4) 0.0322(13) Uani 1 1 d . . . . .
H17C H 0.553626 0.412314 0.578040 0.039 Uiso 1 1 calc R U . . .
H17D H 0.527982 0.474384 0.589536 0.039 Uiso 1 1 calc R U . . .
C182 C 0.3650(6) 0.4285(3) 0.5786(4) 0.0348(14) Uani 1 1 d . . . . .
H18C H 0.343445 0.393188 0.601160 0.042 Uiso 1 1 calc R U . . .
H18D H 0.318427 0.455828 0.607214 0.042 Uiso 1 1 calc R U . . .
C192 C 0.3249(7) 0.4308(4) 0.4712(5) 0.0461(19) Uani 1 1 d . . . . .
H19C H 0.351032 0.465475 0.448681 0.055 Uiso 1 1 calc R U . . .
H19D H 0.368737 0.402385 0.443142 0.055 Uiso 1 1 calc R U . . .
C202 C 0.1832(6) 0.4242(3) 0.4379(4) 0.0339(13) Uani 1 1 d . . . . .
O32 O 0.1164(5) 0.3993(3) 0.4854(4) 0.0449(13) Uani 1 1 d . . . . .
N42 N 0.1348(5) 0.4465(3) 0.3545(4) 0.0348(11) Uani 1 1 d D . . . .
H42N H 0.173(7) 0.469(3) 0.331(5) 0.028(19) Uiso 1 1 d D . . . .
C212 C 0.0014(6) 0.4410(3) 0.3098(4) 0.0342(14) Uani 1 1 d . . . . .
H212 H -0.021898 0.402504 0.311192 0.041 Uiso 1 1 calc R U . . .
C222 C -0.0884(6) 0.4739(3) 0.3618(4) 0.0375(15) Uani 1 1 d . . . . .
H22C H -0.175503 0.468401 0.329241 0.045 Uiso 1 1 calc R U . . .
H22D H -0.081379 0.459837 0.425995 0.045 Uiso 1 1 calc R U . . .
C232 C -0.0608(6) 0.5337(3) 0.3671(5) 0.0389(15) Uani 1 1 d . . . . .
C242 C 0.0192(7) 0.5555(4) 0.4481(5) 0.0414(16) Uani 1 1 d . . . . .
H242 H 0.054590 0.532621 0.497870 0.050 Uiso 1 1 calc R U . . .
C252 C 0.0453(8) 0.6105(4) 0.4539(6) 0.0494(19) Uani 1 1 d . . . . .
H252 H 0.097729 0.624152 0.508097 0.059 Uiso 1 1 calc R U . . .
C262 C -0.0044(9) 0.6457(4) 0.3814(6) 0.0515(19) Uani 1 1 d . . . . .
H262 H 0.014847 0.682600 0.385748 0.062 Uiso 1 1 calc R U . . .
C272 C -0.0844(9) 0.6245(4) 0.3011(6) 0.053(2) Uani 1 1 d . . . . .
H272 H -0.119481 0.647533 0.251555 0.064 Uiso 1 1 calc R U . . .
C282 C -0.1116(7) 0.5699(4) 0.2950(5) 0.0470(18) Uani 1 1 d . . . . .
H282 H -0.165495 0.556722 0.241218 0.056 Uiso 1 1 calc R U . . .
C292 C -0.0137(7) 0.4585(4) 0.2075(5) 0.0447(18) Uani 1 1 d . . . . .
O42 O 0.0753(6) 0.4728(5) 0.1702(4) 0.080(3) Uani 1 1 d . . . . .
O52 O -0.1321(5) 0.4546(3) 0.1629(3) 0.0441(12) Uani 1 1 d . . . . .
C302 C -0.1579(9) 0.4710(6) 0.0634(5) 0.067(3) Uani 1 1 d . . . . .
H30D H -0.121943 0.506275 0.057209 0.100 Uiso 1 1 calc R U . . .
H30E H -0.248283 0.472309 0.040912 0.100 Uiso 1 1 calc R U . . .
H30F H -0.120537 0.445142 0.026372 0.100 Uiso 1 1 calc R U . . .
Cl1 Cl 1.26260(15) 0.58939(9) 0.72057(12) 0.0435(4) Uani 1 1 d . . . . .
O1P1 O 1.2196(8) 0.5432(5) 0.6587(5) 0.087(3) Uani 1 1 d . . . . .
O2P1 O 1.2843(5) 0.5684(2) 0.8150(4) 0.0411(11) Uani 1 1 d . . . . .
O3P1 O 1.1592(5) 0.6279(3) 0.7084(4) 0.0486(14) Uani 1 1 d . . . . .
O4P1 O 1.3745(6) 0.6120(5) 0.6989(8) 0.114(5) Uani 1 1 d . . . . .
Cl2A Cl 0.20371(14) 0.29909(7) 0.75293(12) 0.0381(4) Uani 0.580(15) 1 d . . P A
1
O1PA O 0.3230(5) 0.2769(3) 0.8009(4) 0.0479(13) Uani 0.580(15) 1 d . . P A 1
O2PA O 0.214(2) 0.3491(11) 0.7067(16) 0.084(8) Uani 0.580(15) 1 d . . P A 1
O3PA O 0.1372(18) 0.3119(9) 0.8318(15) 0.102(6) Uani 0.580(15) 1 d . . P A 1
O4PA O 0.1370(14) 0.2605(6) 0.7002(13) 0.071(5) Uani 0.580(15) 1 d . . P A 1
Cl2B Cl 0.20371(14) 0.29909(7) 0.75293(12) 0.0381(4) Uani 0.420(15) 1 d . . P A
2
O1PB O 0.3230(5) 0.2769(3) 0.8009(4) 0.0479(13) Uani 0.420(15) 1 d . . P A 2
O2PB O 0.210(2) 0.3529(9) 0.7535(19) 0.061(7) Uani 0.420(15) 1 d . . P A 2
O3PB O 0.0949(18) 0.2761(15) 0.770(3) 0.121(16) Uani 0.420(15) 1 d . . P A 2
O4PB O 0.199(2) 0.2870(11) 0.6502(11) 0.086(8) Uani 0.420(15) 1 d . . P A 2
N1N1 N 0.5313(9) 0.2133(3) 0.7309(7) 0.065(2) Uani 1 1 d . . . . .
O1N1 O 0.5531(12) 0.2520(4) 0.6853(8) 0.100(4) Uani 1 1 d . . . . .
O2N1 O 0.5850(9) 0.2024(5) 0.8113(8) 0.094(3) Uani 1 1 d . . . . .
C1N1 C 0.4256(11) 0.1775(4) 0.6848(8) 0.062(2) Uani 1 1 d . . . . .
H1N1 H 0.4170(13) 0.152(2) 0.722(3) 0.093 Uiso 1 1 calc R U . . .
H1N2 H 0.358(6) 0.1956(16) 0.6731(13) 0.093 Uiso 1 1 calc R U . . .
H1N3 H 0.4424(18) 0.1651(12) 0.634(5) 0.093 Uiso 1 1 calc R U . . .
N1N2 N 0.8232(11) 0.1075(7) 0.0246(9) 0.101(5) Uani 1 1 d . . . . .
O1N2 O 0.7434(12) 0.0758(7) -0.0221(7) 0.114(4) Uani 1 1 d . . . . .
O2N2 O 0.9349(10) 0.1006(9) 0.0679(13) 0.202(11) Uani 1 1 d . . . . .
C1N2 C 0.7798(14) 0.1669(7) 0.0517(13) 0.113(7) Uani 1 1 d . . . . .
H1N4 H 0.716(11) 0.1719(11) 0.028(4) 0.170 Uiso 1 1 calc R U . . .
H1N5 H 0.7829(15) 0.1685(8) 0.102(8) 0.170 Uiso 1 1 calc R U . . .
H1N6 H 0.821(7) 0.187(3) 0.037(3) 0.170 Uiso 1 1 calc R U . . .
N1N3 N 0.9511(8) 0.2790(5) 0.9418(8) 0.072(3) Uani 1 1 d . . . . .
O1N3 O 0.9874(11) 0.2405(5) 0.9826(9) 0.108(4) Uani 1 1 d . . . . .
O2N3 O 0.9794(8) 0.3268(5) 0.9722(7) 0.085(2) Uani 1 1 d . . . . .
C1N3 C 0.8659(9) 0.2754(6) 0.8493(9) 0.073(3) Uani 1 1 d . . . . .
H1N7 H 0.849(2) 0.305(3) 0.830(2) 0.109 Uiso 1 1 calc R U . . .
H1N8 H 0.900(4) 0.2596(18) 0.814(4) 0.109 Uiso 1 1 calc R U . . .
H1N9 H 0.804(7) 0.2603(18) 0.8550(10) 0.109 Uiso 1 1 calc R U . . .
N14A N 0.0911(15) 0.2711(7) 0.2192(11) 0.059(4) Uani 0.537(16) 1 d . . P B 3
O14A O 0.0389(14) 0.2274(7) 0.2118(10) 0.071(4) Uani 0.537(16) 1 d . . P B 3
O24A O 0.0542(9) 0.3073(5) 0.2571(7) 0.087(3) Uani 0.537(16) 1 d . . P B 3
C14A C 0.2131(10) 0.2775(5) 0.1796(9) 0.069(3) Uani 0.537(16) 1 d . . P B 3
H14A H 0.229(4) 0.248(6) 0.154(5) 0.104 Uiso 0.537(16) 1 calc R U P B 3
H14B H 0.204(2) 0.302(5) 0.139(9) 0.104 Uiso 0.537(16) 1 calc R U P B 3
H14C H 0.273(13) 0.2851(17) 0.224(9) 0.104 Uiso 0.537(16) 1 calc R U P B 3
N14B N 0.1165(15) 0.3176(7) 0.2052(11) 0.050(4) Uani 0.463(16) 1 d . . P B 4
O14B O 0.1142(16) 0.3621(7) 0.1732(11) 0.063(4) Uani 0.463(16) 1 d . . P B 4
O24B O 0.0542(9) 0.3073(5) 0.2571(7) 0.087(3) Uani 0.463(16) 1 d . . P B 4
C14B C 0.2131(10) 0.2775(5) 0.1796(9) 0.069(3) Uani 0.463(16) 1 d . . P B 4
H14D H 0.26(2) 0.30(19) 0.1(2) 0.104 Uiso 0.463(16) 1 calc R U P B 4
H14E H 0.28(2) 0.27(15) 0.2(3) 0.104 Uiso 0.463(16) 1 calc R U P B 4
H14F H 0.166(8) 0.24(9) 0.15(12) 0.104 Uiso 0.463(16) 1 calc R U P B 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 C21 1.385(10) . ?
C11 C61 1.396(9) . ?
C21 C31 1.388(10) . ?
C31 C41 1.393(10) . ?
C41 C51 1.377(10) . ?
C51 C61 1.387(8) . ?
C61 N11 1.422(8) . ?
N11 C71 1.311(8) . ?
C71 O11 1.255(8) . ?
C71 C81 1.523(8) . ?
O11 Cu1 1.955(5) . ?
C81 N21 1.464(8) . ?
N21 C91 1.482(9) . ?
N21 C171 1.488(8) . ?
N21 Cu1 2.031(5) . ?
C91 C101 1.532(8) . ?
C101 O21 1.237(8) . ?
C101 N31 1.322(9) . ?
O21 Cu1 2.429(5) . ?
N31 C111 1.426(8) . ?
C111 C121 1.384(11) . ?
C111 C161 1.394(10) . ?
C121 C131 1.385(12) . ?
C131 C141 1.388(13) . ?
C141 C151 1.384(13) . ?
C151 C161 1.387(11) . ?
C171 C181 1.546(8) . ?
C181 C191 1.517(9) . ?
C191 C201 1.513(9) . ?
C201 O31 1.238(8) . ?
C201 N41 1.349(8) . ?
N41 C211 1.455(8) . ?
C211 C291 1.511(10) . ?
C211 C221 1.547(11) . ?
C221 C231 1.499(11) . ?
C231 C281 1.398(10) . ?
C231 C241 1.410(10) . ?
C241 C251 1.365(12) . ?
C251 C261 1.401(13) . ?
C261 C271 1.385(14) . ?
C271 C281 1.391(12) . ?
C291 O41 1.205(10) . ?
C291 O51 1.333(9) . ?
O51 C301 1.438(10) . ?
Cu1 O12 1.960(5) . ?
Cu1 N22 2.041(5) . ?
Cu1 O22 2.421(5) . ?
C12 C22 1.376(12) . ?
C12 C62 1.387(12) . ?
C22 C32 1.367(15) . ?
C32 C42 1.383(17) . ?
C42 C52 1.391(14) . ?
C52 C62 1.370(10) . ?
C62 N12 1.434(9) . ?
N12 C72 1.311(9) . ?
C72 O12 1.256(8) . ?
C72 C82 1.509(9) . ?
C82 N22 1.475(8) . ?
N22 C92 1.481(9) . ?
N22 C172 1.493(7) . ?
C92 C102 1.529(9) . ?
C102 O22 1.238(8) . ?
C102 N32 1.328(9) . ?
N32 C112 1.415(9) . ?
C112 C122 1.375(11) . ?
C112 C162 1.405(11) . ?
C122 C132 1.399(12) . ?
C132 C142 1.397(16) . ?
C142 C152 1.374(16) . ?
C152 C162 1.386(11) . ?
C172 C182 1.529(8) . ?
C182 C192 1.516(9) . ?
C192 C202 1.509(9) . ?
C202 O32 1.235(8) . ?
C202 N42 1.328(8) . ?
N42 C212 1.456(7) . ?
C212 C292 1.505(9) . ?
C212 C222 1.546(10) . ?
C222 C232 1.500(12) . ?
C232 C282 1.393(11) . ?
C232 C242 1.412(10) . ?
C242 C252 1.381(13) . ?
C252 C262 1.380(13) . ?
C262 C272 1.399(12) . ?
C272 C282 1.373(13) . ?
C292 O42 1.225(10) . ?
C292 O52 1.310(9) . ?
O52 C302 1.455(9) . ?
Cl1 O4P1 1.403(7) . ?
Cl1 O2P1 1.423(5) . ?
Cl1 O3P1 1.442(6) . ?
Cl1 O1P1 1.459(10) . ?
Cl2A O4PA 1.334(11) . ?
Cl2A O2PA 1.41(2) . ?
Cl2A O1PA 1.438(6) . ?
Cl2A O3PA 1.474(13) . ?
Cl2B O2PB 1.32(2) . ?
Cl2B O3PB 1.356(18) . ?
Cl2B O1PB 1.438(6) . ?
Cl2B O4PB 1.491(15) . ?
N1N1 O1N1 1.200(13) . ?
N1N1 O2N1 1.215(14) . ?
N1N1 C1N1 1.486(14) . ?
N1N2 O2N2 1.249(16) . ?
N1N2 O1N2 1.25(2) . ?
N1N2 C1N2 1.60(3) . ?
N1N3 O1N3 1.142(13) . ?
N1N3 O2N3 1.269(15) . ?
N1N3 C1N3 1.463(16) . ?
N14A O24A 1.148(18) . ?
N14A O14A 1.21(2) . ?
N14A C14A 1.523(19) . ?
N14B O24B 1.114(17) . ?
N14B O14B 1.19(2) . ?
N14B C14B 1.52(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 C11 C61 118.7(6) . . ?
C11 C21 C31 121.2(7) . . ?
C21 C31 C41 119.2(6) . . ?
C51 C41 C31 120.3(6) . . ?
C41 C51 C61 120.0(6) . . ?
C51 C61 C11 120.6(6) . . ?
C51 C61 N11 116.9(5) . . ?
C11 C61 N11 122.5(5) . . ?
C71 N11 C61 127.9(5) . . ?
O11 C71 N11 124.9(6) . . ?
O11 C71 C81 118.5(6) . . ?
N11 C71 C81 116.7(5) . . ?
C71 O11 Cu1 114.4(4) . . ?
N21 C81 C71 108.9(5) . . ?
C81 N21 C91 110.7(5) . . ?
C81 N21 C171 112.7(5) . . ?
C91 N21 C171 110.2(5) . . ?
C81 N21 Cu1 106.7(3) . . ?
C91 N21 Cu1 109.6(4) . . ?
C171 N21 Cu1 106.8(4) . . ?
N21 C91 C101 111.7(5) . . ?
O21 C101 N31 126.0(6) . . ?
O21 C101 C91 120.9(6) . . ?
N31 C101 C91 112.9(6) . . ?
C101 O21 Cu1 105.0(4) . . ?
C101 N31 C111 126.7(6) . . ?
C121 C111 C161 119.3(7) . . ?
C121 C111 N31 118.9(6) . . ?
C161 C111 N31 121.5(7) . . ?
C111 C121 C131 120.5(7) . . ?
C121 C131 C141 120.5(8) . . ?
C151 C141 C131 118.9(8) . . ?
C141 C151 C161 121.0(8) . . ?
C151 C161 C111 119.8(8) . . ?
N21 C171 C181 116.9(5) . . ?
C191 C181 C171 108.3(5) . . ?
C201 C191 C181 112.9(6) . . ?
O31 C201 N41 121.8(6) . . ?
O31 C201 C191 124.0(6) . . ?
N41 C201 C191 114.2(6) . . ?
C201 N41 C211 122.0(5) . . ?
N41 C211 C291 108.1(6) . . ?
N41 C211 C221 113.2(6) . . ?
C291 C211 C221 111.2(6) . . ?
C231 C221 C211 116.2(6) . . ?
C281 C231 C241 116.9(7) . . ?
C281 C231 C221 121.3(6) . . ?
C241 C231 C221 121.8(6) . . ?
C251 C241 C231 122.3(7) . . ?
C241 C251 C261 119.9(8) . . ?
C271 C261 C251 119.3(8) . . ?
C261 C271 C281 120.3(8) . . ?
C271 C281 C231 121.3(7) . . ?
O41 C291 O51 124.5(7) . . ?
O41 C291 C211 125.4(6) . . ?
O51 C291 C211 110.1(6) . . ?
C291 O51 C301 116.5(7) . . ?
O11 Cu1 O12 174.7(2) . . ?
O11 Cu1 N21 83.4(2) . . ?
O12 Cu1 N21 95.2(2) . . ?
O11 Cu1 N22 95.63(19) . . ?
O12 Cu1 N22 86.3(2) . . ?
N21 Cu1 N22 173.3(2) . . ?
O11 Cu1 O22 94.81(19) . . ?
O12 Cu1 O22 80.9(2) . . ?
N21 Cu1 O22 110.69(19) . . ?
N22 Cu1 O22 76.00(18) . . ?
O11 Cu1 O21 105.50(19) . . ?
O12 Cu1 O21 79.0(2) . . ?
N21 Cu1 O21 75.4(2) . . ?
N22 Cu1 O21 98.54(19) . . ?
O22 Cu1 O21 159.46(18) . . ?
C22 C12 C62 119.7(9) . . ?
C32 C22 C12 121.3(10) . . ?
C22 C32 C42 118.5(8) . . ?
C32 C42 C52 121.2(8) . . ?
C62 C52 C42 119.1(9) . . ?
C52 C62 C12 120.2(8) . . ?
C52 C62 N12 117.0(7) . . ?
C12 C62 N12 122.8(6) . . ?
C72 N12 C62 128.9(6) . . ?
O12 C72 N12 122.2(6) . . ?
O12 C72 C82 121.3(6) . . ?
N12 C72 C82 116.3(6) . . ?
C72 O12 Cu1 112.7(4) . . ?
N22 C82 C72 112.3(5) . . ?
C82 N22 C92 111.4(5) . . ?
C82 N22 C172 111.3(5) . . ?
C92 N22 C172 109.7(5) . . ?
C82 N22 Cu1 107.0(4) . . ?
C92 N22 Cu1 108.5(4) . . ?
C172 N22 Cu1 108.8(3) . . ?
N22 C92 C102 110.7(5) . . ?
O22 C102 N32 126.9(6) . . ?
O22 C102 C92 119.1(6) . . ?
N32 C102 C92 114.0(6) . . ?
C102 O22 Cu1 107.4(4) . . ?
C102 N32 C112 130.7(6) . . ?
C122 C112 C162 120.4(7) . . ?
C122 C112 N32 116.5(7) . . ?
C162 C112 N32 123.1(7) . . ?
C112 C122 C132 120.4(8) . . ?
C142 C132 C122 118.8(10) . . ?
C152 C142 C132 120.8(8) . . ?
C142 C152 C162 120.6(8) . . ?
C152 C162 C112 119.1(8) . . ?
N22 C172 C182 114.8(5) . . ?
C192 C182 C172 111.9(5) . . ?
C202 C192 C182 113.3(6) . . ?
O32 C202 N42 122.0(6) . . ?
O32 C202 C192 121.9(6) . . ?
N42 C202 C192 116.1(6) . . ?
C202 N42 C212 122.8(5) . . ?
N42 C212 C292 108.6(5) . . ?
N42 C212 C222 112.6(5) . . ?
C292 C212 C222 110.7(6) . . ?
C232 C222 C212 113.8(6) . . ?
C282 C232 C242 117.3(8) . . ?
C282 C232 C222 123.0(6) . . ?
C242 C232 C222 119.7(7) . . ?
C252 C242 C232 120.4(7) . . ?
C262 C252 C242 121.6(7) . . ?
C252 C262 C272 118.3(9) . . ?
C282 C272 C262 120.4(8) . . ?
C272 C282 C232 122.0(7) . . ?
O42 C292 O52 124.6(7) . . ?
O42 C292 C212 123.6(6) . . ?
O52 C292 C212 111.8(6) . . ?
C292 O52 C302 116.5(6) . . ?
O4P1 Cl1 O2P1 110.9(5) . . ?
O4P1 Cl1 O3P1 112.2(5) . . ?
O2P1 Cl1 O3P1 109.8(3) . . ?
O4P1 Cl1 O1P1 111.0(8) . . ?
O2P1 Cl1 O1P1 105.7(5) . . ?
O3P1 Cl1 O1P1 106.8(4) . . ?
O4PA Cl2A O2PA 115.9(13) . . ?
O4PA Cl2A O1PA 109.4(6) . . ?
O2PA Cl2A O1PA 114.6(9) . . ?
O4PA Cl2A O3PA 107.5(12) . . ?
O2PA Cl2A O3PA 105.2(14) . . ?
O1PA Cl2A O3PA 103.1(9) . . ?
O2PB Cl2B O3PB 117(2) . . ?
O2PB Cl2B O1PB 109.6(10) . . ?
O3PB Cl2B O1PB 118.0(10) . . ?
O2PB Cl2B O4PB 101.3(16) . . ?
O3PB Cl2B O4PB 103(2) . . ?
O1PB Cl2B O4PB 104.9(7) . . ?
O1N1 N1N1 O2N1 125.7(12) . . ?
O1N1 N1N1 C1N1 115.8(12) . . ?
O2N1 N1N1 C1N1 118.4(9) . . ?
O2N2 N1N2 O1N2 132.2(19) . . ?
O2N2 N1N2 C1N2 107.3(18) . . ?
O1N2 N1N2 C1N2 119.9(11) . . ?
O1N3 N1N3 O2N3 123.8(13) . . ?
O1N3 N1N3 C1N3 120.4(14) . . ?
O2N3 N1N3 C1N3 115.7(9) . . ?
O24A N14A O14A 122.5(16) . . ?
O24A N14A C14A 119.3(15) . . ?
O14A N14A C14A 118.2(15) . . ?
O24B N14B O14B 119.7(18) . . ?
O24B N14B C14B 121.9(15) . . ?
O14B N14B C14B 118.2(15) . . ?

_refine_diff_density_max         1.054
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.092


